19 20 0 0 0 0 0 0 0 0999 V2000 4.6068 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -5.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 -5.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -5.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 -1.3268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 -1.3268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 40307 > 2325 > 22325 > 1_TOXCST_v3a > C14H11Cl3O2 > 317.5949 > defined organic > parent > tested chemical > 2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane > 2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane (HPTE) > 2971-36-0 > single chemical compound > blank > 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol > C(C(C1C=CC(=CC=1)O)C2C=CC(=CC=2)O)(Cl)(Cl)Cl > C(C(C1C=CC(=CC=1)O)C2C=CC(=CC=2)O)(Cl)(Cl)Cl > InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H > IUGDILGOLSSKNE-UHFFFAOYSA-N > 20080429 > 2325 > 1 > metabolite of parent0 827 > blank $$$$ 13 13 0 0 0 0 0 0 0 0999 V2000 5.7574 -3.9915 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 -2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9105 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9105 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0636 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 -2.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -3.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 40308 > 442 > 20442 > 2_TOXCST_v3a > C8H6Cl2O3 > 221.0374 > defined organic > parent > tested chemical > 2,4-Dichlorophenoxyacetic acid > 2,4-Dichlorophenoxyacetic acid (2,4-D) > 94-75-7 > single chemical compound > (2,4-dichlorophenoxy)acetic acid > ClC1=C(C=CC(=C1)Cl)OCC(=O)O > ClC1=C(C=CC(=C1)Cl)OCC(=O)O > InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) > OVSKIKFHRZPJSS-UHFFFAOYSA-N > 20080429 > 442 > 1 $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 3.4539 -3.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 -4.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2206 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -2.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3719 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 -1.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -3.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -4.0451 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2206 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -2.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0139 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -1.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0694 -2.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 3 13 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 10 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 M END > 40326 > 4035 > 24035 > 3_TOXCST_v3a > C10H10Cl2O3 > 249.0906 > defined organic > parent > tested chemical > 4-(2,4-Dichlorophenoxy)butyric acid > 2,4-DB > 94-82-6 > single chemical compound > 4-(2,4-dichlorophenoxy)butanoic acid > OC(CCCOC1=CC=C(Cl)C=C1Cl)=O > OC(CCCOC1=CC=C(Cl)C=C1Cl)=O > InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) > YIVXMZJTEQBPQO-UHFFFAOYSA-N > 20080429 > 4035 > 1 $$$$ 18 18 0 0 0 0 0 0 0 0999 V2000 4.6225 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 -3.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 -3.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2450 -3.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2450 -5.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3937 -3.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5285 -3.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6911 -3.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8398 -3.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 -1.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 40310 > 12544 > 32544 > 4_TOXCST_v3a > C13H17NO4 > 251.2784 > defined organic > parent > tested chemical > Dipropyl pyridine-2,5-dicarboxylate > 2,5-Pyridinedicarboxylic acid, dipropyl ester > 136-45-8 > single chemical compound > dipropyl pyridine-2,5-dicarboxylate > O=C(OCCC)C1=CC=C(C(OCCC)=O)N=C1 > O=C(OCCC)C1=CC=C(C(OCCC)=O)N=C1 > InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 > IITCWRFYJWUUPC-UHFFFAOYSA-N > 20080429 > 12544 > 1 $$$$ 13 14 0 0 0 0 0 0 0 0999 V2000 2.6607 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 40542 > 1151 > 21151 > 5_TOXCST_v3a > C12H10O > 170.2072 > defined organic > parent > tested chemical > 2-Phenylphenol > 2-Phenylphenol > 90-43-7 > single chemical compound > biphenyl-2-ol > OC1=C(C=CC=C1)C2=CC=CC=C2 > OC1=C(C=CC=C1)C2=CC=CC=C2 > InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H > LLEMOWNGBBNAJR-UHFFFAOYSA-N > 20080429 > 1151 > 1 $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 5.7733 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 -1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 -1.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0941 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2487 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4034 -2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5465 -3.3254 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 M END > 40375 > 8038 > 28038 > 6_TOXCST_v3a > C8H12INO2 > 281.0909 > defined organic > parent > tested chemical > 3-Iodo-2-propynyl butylcarbamate > 3-Iodo-2-propynylbutylcarbamate > 55406-53-6 > single chemical compound > 3-iodoprop-2-yn-1-yl butylcarbamate > O=C(NCCCC)OCC#CI > O=C(NCCCC)OCC#CI > InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) > WYVVKGNFXHOCQV-UHFFFAOYSA-N > 20080429 > 8038 > 1 of 2 > duplicate of 8038 $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 5.7733 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 -1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 -1.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0941 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2487 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4034 -2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5465 -3.3254 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 M END > 40760 > 8038 > 28038 > 7_TOXCST_v3a > C8H12INO2 > 281.0909 > defined organic > parent > tested chemical > 3-Iodo-2-propynyl butylcarbamate > 3-Iodo-2-propynylbutylcarbamate > 55406-53-6 > single chemical compound > 3-iodoprop-2-yn-1-yl butylcarbamate > O=C(NCCCC)OCC#CI > O=C(NCCCC)OCC#CI > InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) > WYVVKGNFXHOCQV-UHFFFAOYSA-N > 20080429 > 8038 > 2 of 2 > duplicate of 8038 $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 -3.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9121 -3.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -3.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 -1.9838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 -3.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 -1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 -3.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -3.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END > 40314 > 17495 > 37495 > 8_TOXCST_v3a > C5H8ClN5 > 173.6035 > defined organic > parent > tested chemical > Deisopropylatrazine > 6-Deisopropylatrazine > 1007-28-9 > single chemical compound > 6-chloro-N-ethyl-1,3,5-triazine-2,4-diamine > ClC1=NC(NCC)=NC(N)=N1 > ClC1=NC(NCC)=NC(N)=N1 > InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) > IVENSCMCQBJAKW-UHFFFAOYSA-N > 20080429 > 17495 > 1 > metabolite of parent0 112 $$$$ 69 75 0 0 1 0 0 0 0 0999 V2000 14.1224 -12.7722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1224 -14.1224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2292 -12.1081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9271 -12.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0782 -11.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7982 -14.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2292 -14.7422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2292 -10.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3581 -12.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7982 -12.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9271 -10.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3581 -14.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2292 -16.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3803 -10.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1224 -10.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8425 -10.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5092 -14.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4024 -8.8542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8425 -8.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5977 -8.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2956 -8.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7136 -8.1901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5977 -6.9284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2956 -6.8620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7136 -6.8841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5847 -8.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4688 -6.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7045 -7.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5977 -5.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1888 -6.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5847 -6.0873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8646 -6.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8555 -6.9284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7045 -4.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9714 -6.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2344 -6.0873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8646 -4.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8555 -5.6003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.9844 -7.5703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2344 -4.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 -6.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9844 -4.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9844 -8.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1355 -6.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 -3.9844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9544 -5.9544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8555 -9.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 -4.6263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1055 -2.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 -6.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 -3.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2344 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 -3.9623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3867 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -4.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -1.9701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1068 -3.9623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1068 -2.6341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2578 -0.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0782 -15.4063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3581 -11.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2956 -5.5339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8555 -8.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2123 -7.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1355 -8.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -5.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 63 1 6 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 64 1 1 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 1 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 18 14 1 1 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 6 0 0 0 23 27 1 0 0 0 0 23 28 1 6 0 0 0 23 29 1 1 0 0 0 24 30 1 0 0 0 0 24 27 1 0 0 0 0 24 65 1 6 0 0 0 25 31 1 6 0 0 0 25 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 32 35 2 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 33 66 1 6 0 0 0 34 38 1 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 36 67 1 1 0 0 0 38 42 1 6 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 39 68 1 6 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 43 47 1 0 0 0 0 45 48 1 0 0 0 0 45 49 1 1 0 0 0 46 50 1 1 0 0 0 46 48 1 0 0 0 0 48 51 1 6 0 0 0 49 52 1 0 0 0 0 53 51 1 6 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 69 1 1 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 1 0 0 0 57 60 1 1 0 0 0 57 58 1 0 0 0 0 58 61 1 6 0 0 0 59 62 1 0 0 0 0 M END > 40331 > 3892 > 23892 > 9_TOXCST_v3a > C48H72O14 > 873.0769 > defined organic > parent > representative component in mixture > Abamectin > Abamectin > 71751-41-2 > mixture or formulation > mixture of B1a [65195-55-3] ethyl form and B1b [65195-56-4] methyl form (4:1); structure shown B1a; stereochem > (2aE,4E,8E)-(5'S,6S,6'R,7S,11R,13S,15S,17aR,20R,20aR,20bS)-6'-((S)-sec-Butyl)-5',6,6',7,10,11,14,15,17a,20,20a,20b-dodecahydro-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxospiro(11,15-methano-2H,13H,17H-furo(4,3,2-pq)(2,6)benzodioxacyclooctadecin-13,2'-(2H)pyran)-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside > CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]2C)O[C@@H]3C(\C)=C\C[C@@H]7C[C@H](OC(=O)[C@@H]4/C=C(/C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@]6(/C=C\[C@H](C)[C@H](O6)[C@@H](C)CC)O7 > CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]2C)O[C@@H]3C(\C)=C\C[C@@H]7C[C@H](OC(=O)[C@@H]4/C=C(/C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@]6(/C=C\[C@H](C)[C@H](O6)[C@@H](C)CC)O7 > InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 > RRZXIRBKKLTSOM-XPNPUAGNSA-N > 20080429 > 3892 > 1 $$$$ 10 9 0 0 0 0 0 0 0 0999 V2000 2.3165 -2.3165 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.4603 -2.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 -3.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 -1.1611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 -0.9878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -1.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7767 -2.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > 40332 > 3846 > 23846 > 10_TOXCST_v3a > C4H10NO3PS > 183.1659 > defined organic > parent > tested chemical > Acephate > Acephate > 30560-19-1 > single chemical compound > O,S-dimethyl acetylamidothiophosphate > O=C(C)NP(=O)(OC)SC > O=C(C)NP(=O)(OC)SC > InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) > YASYVMFAVPKPKE-UHFFFAOYSA-N > 20080429 > 3846 > 1 $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 3.4679 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 -3.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 -1.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 -1.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 -1.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0538 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0538 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8944 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8944 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3519 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 13 14 3 0 0 0 0 M END > 40333 > 14300 > 34300 > 11_TOXCST_v3a > C10H11ClN4 > 222.6741 > defined organic > parent > tested chemical > Acetamiprid > Acetamiprid > 135410-20-7 > single chemical compound > tautomers > (1E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide > ClC(C=C1)=NC=C1CN(C)/C(C)=N/C#N > ClC(C=C1)=NC=C1CN(C)/C(C)=N/C#N > InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+ > WCXDHFDTOYPNIE-RIYZIHGNSA-N > 20080429 > 14300 > 1 $$$$ 18 18 0 0 0 0 0 0 0 0999 V2000 2.3142 -4.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -5.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -3.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -4.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -5.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 -6.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 -7.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 -2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > 40337 > 3848 > 23848 > 12_TOXCST_v3a > C14H20ClNO2 > 269.7671 > defined organic > parent > tested chemical > Acetochlor > Acetochlor > 34256-82-1 > single chemical compound > 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide > ClCC(=O)N(COCC)c1c(C)cccc1CC > ClCC(=O)N(COCC)c1c(C)cccc1CC > InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 > VTNQPKFIQCLBDU-UHFFFAOYSA-N > 20080429 > 3848 > 1 $$$$ 13 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -0.2561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 -1.3273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -2.3985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -4.6572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 -3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 40294 > 12519 > 32519 > 13_TOXCST_v3a > C8H6N2OS2 > 210.276 > defined organic > parent > tested chemical > Acibenzolar-S-methyl > Acibenzolar-S-Methyl > 135158-54-2 > single chemical compound > S-methyl 1,2,3-benzothiadiazole-7-carbothioate > O=C(SC)C1=CC=CC2=C1SN=N2 > O=C(SC)C1=CC=CC2=C1SN=N2 > InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 > UELITFHSCLAHKR-UHFFFAOYSA-N > 20080429 > 12519 > 1 $$$$ 24 25 0 0 0 0 0 0 0 0999 V2000 11.5157 -1.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3641 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2126 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2126 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -1.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -2.8444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -5.1475 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3641 -3.9959 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3641 -5.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5157 -3.3280 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 40338 > 22 > 20022 > 14_TOXCST_v3a > C14H7ClF3NO5 > 361.6573 > defined organic > parent > tested chemical > Acifluorfen > Acifluorfen > 50594-66-6 > single chemical compound > 5-{[2-chloro-4-(trifluoromethyl)phenyl]oxy}-2-nitrobenzoic acid > OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-] > OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-] > InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) > NUFNQYOELLVIPL-UHFFFAOYSA-N > 20080429 > 22 > 1 $$$$ 18 18 0 0 0 0 0 0 0 0999 V2000 4.6558 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6452 -3.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 -4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -5.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 -6.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -3.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 -3.4539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 -2.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 -5.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 -4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4539 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 40339 > 2265 > 22265 > 15_TOXCST_v3a > C14H20ClNO2 > 269.7671 > defined organic > parent > tested chemical > Alachlor > Alachlor > 15972-60-8 > single chemical compound > 2-chloro-N-(2,6-diethylphenyl)-N-[(methyloxy)methyl]acetamide > C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl > C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl > InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 > XCSGPAVHZFQHGE-UHFFFAOYSA-N > 20080429 > 2265 > 1 $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 0.8456 -0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2978 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6019 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6019 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7578 -1.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7578 -3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -2.4825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 40340 > 39 > 39223 > 16_TOXCST_v3a > C7H14N2O2S > 190.2633 > defined organic > parent > tested chemical > Aldicarb > Aldicarb > 116-06-3 > single chemical compound > (1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime > CC(C=NOC(=O)NC)(SC)C > CC(C=NOC(=O)NC)(SC)C > InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+ > QGLZXHRNAYXIBU-WEVVVXLNSA-N > 20080429 > 39 > 1 $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2219 -4.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0692 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -0.6548 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9164 -4.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 -4.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 -2.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -4.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -2.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END > 40343 > 3869 > 23869 > 17_TOXCST_v3a > C9H17N5S > 227.3298 > defined organic > parent > tested chemical > Ametryn > Ametryn > 834-12-8 > single chemical compound > N-ethyl-N'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine > CSc1nc(NCC)nc(NC(C)C)n1 > CSc1nc(NCC)nc(NC(C)C)n1 > InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) > RQVYBGPQFYCBGX-UHFFFAOYSA-N > 20080429 > 3869 > 1 $$$$ 22 23 0 0 0 0 0 0 0 0999 V2000 4.5990 -2.7069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2118 -2.6931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 -2.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -2.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 -2.7069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3304 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -2.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -0.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3304 -0.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4905 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4905 -2.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -2.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6506 -0.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 -0.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6506 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 -2.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 -4.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2118 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8107 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 5 18 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 M END > 40344 > 3871 > 23871 > 18_TOXCST_v3a > C19H23N3 > 293.406 > defined organic > parent > tested chemical > Amitraz > Amitraz > 33089-61-1 > single chemical compound > N'-(2,4-dimethylphenyl)-N-{(E)-[(2,4-dimethylphenyl)imino]methyl}-N-methylimidoformamide > Cc2cc(C)ccc2/N=C/N(C)/C=N/c1ccc(C)cc1C > Cc2cc(C)ccc2/N=C/N(C)/C=N/c1ccc(C)cc1C > InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/b20-12+,21-13+ > QXAITBQSYVNQDR-ZIOPAAQOSA-N > 20080429 > 3871 > 1 $$$$ 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.9909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -3.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -3.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -5.3211 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 40299 > 89 > 20089 > 19_TOXCST_v3a > C9H5Cl3N4 > 275.5218 > defined organic > parent > tested chemical > Anilazine > Anilazine > 101-05-3 > single chemical compound > 4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine > ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl > ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl > InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16) > IMHBYKMAHXWHRP-UHFFFAOYSA-N > 20080429 > 89 > 1 $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 7.2875 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6360 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6371 -1.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6360 -2.2989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 -2.2989 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 -3.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 -0.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -3.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9824 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 -3.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3072 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 40374 > 3890 > 23890 > 20_TOXCST_v3a > C8H10N2O4S > 230.241 > defined organic > parent > tested chemical > Asulam > Asulam > 3337-71-1 > single chemical compound > methyl [(4-aminophenyl)sulfonyl]carbamate > O=C(NS(=O)(C1=CC=C(N)C=C1)=O)OC > O=C(NS(=O)(C1=CC=C(N)C=C1)=O)OC > InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) > VGPYEHKOIGNJKV-UHFFFAOYSA-N > 20080429 > 3890 > 1 > changed from Na salt to parent v2c $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 5.9846 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -2.3061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -3.4551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -1.1570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -2.3061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -4.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -4.6122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3172 -4.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9795 -5.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 40346 > 112 > 20112 > 21_TOXCST_v3a > C8H14ClN5 > 215.6833 > defined organic > parent > tested chemical > Atrazine > Atrazine > 1912-24-9 > single chemical compound > 6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine > ClC1=NC(=NC(=N1)NC(C)C)NCC > ClC1=NC(=NC(=N1)NC(C)C)NCC > InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) > MXWJVTOOROXGIU-UHFFFAOYSA-N > 20080429 > 112 > 1 > parent0 of metabolite 17495 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 6.8570 -5.2325 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.0967 -4.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 -6.4893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5831 -5.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4380 -3.9586 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 -4.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5499 -6.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 -3.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -2.6505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -0.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -0.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 -0.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4976 -1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 -2.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8399 -1.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > 40557 > 14818 > 34818 > 22_TOXCST_v3a > C9H10ClN2O5PS > 324.6779 > defined organic > parent > tested chemical > Azamethiphos > Azamethiphos > 35575-96-3 > single chemical compound > S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl thiophosphate > O=P(OC)(SCN2C1=NC=C(Cl)C=C1OC2=O)OC > O=P(OC)(SCN2C1=NC=C(Cl)C=C1OC2=O)OC > InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3 > VNKBTWQZTQIWDV-UHFFFAOYSA-N > 20080429 > 14818 > 1 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 3.4502 -0.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -2.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -4.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -4.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 -4.9629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -4.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -2.9736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 -2.9736 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 -2.3002 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.7240 -3.4606 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 -1.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2110 -1.6370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3610 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 40347 > 122 > 20122 > 23_TOXCST_v3a > C10H12N3O3PS2 > 317.3243 > defined organic > parent > tested chemical > Azinphos-methyl > Azinphos-methyl > 86-50-0 > single chemical compound > O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] dithiophosphate > O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC > O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC > InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 > CJJOSEISRRTUQB-UHFFFAOYSA-N > 20080429 > 122 > 1 $$$$ 30 32 0 0 0 0 0 0 0 0999 V2000 12.6941 -0.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6941 -1.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6941 -3.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5313 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5313 -5.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6941 -5.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8431 -5.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8431 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3823 -3.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2195 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0705 -3.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -5.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0705 -5.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2195 -5.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 -3.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -3.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 -5.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -5.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 -5.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -1.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 -1.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -1.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 40348 > 12520 > 32520 > 24_TOXCST_v3a > C22H17N3O5 > 403.3875 > defined organic > parent > tested chemical > Azoxystrobin > Azoxystrobin > 131860-33-8 > single chemical compound > stereochem > methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyacrylate > N#CC1=CC=CC=C1OC2=NC=NC(OC3=CC=CC=C3/C(C(OC)=O)=C\OC)=C2 > N#CC1=CC=CC=C1OC2=NC=NC(OC3=CC=CC=C3/C(C(OC)=O)=C\OC)=C2 > InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ > WFDXOXNFNRHQEC-GHRIWEEISA-N > 20080429 > 12520 > 1 $$$$ 16 17 0 0 0 0 0 0 0 0999 V2000 4.7171 -2.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7171 -0.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -2.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -3.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6531 -0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6531 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -5.9811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 40349 > 12327 > 32327 > 25_TOXCST_v3a > C11H13NO4 > 223.2252 > defined organic > parent > tested chemical > Bendiocarb > Bendiocarb > 22781-23-3 > single chemical compound > 2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate > O=C(NC)OC1=CC=CC2=C1OC(C)(C)O2 > O=C(NC)OC1=CC=CC2=C1OC(C)(C)O2 > InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) > XEGGRYVFLWGFHI-UHFFFAOYSA-N > 20080429 > 12327 > 1 $$$$ 23 23 0 0 0 0 0 0 0 0999 V2000 3.4486 -1.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -4.6499 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4486 -0.6628 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1392 -4.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 -3.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4486 -4.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -1.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -5.9755 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2887 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8972 -3.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -3.4900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 -5.7994 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3127 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8972 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -1.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2066 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8972 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3561 -1.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 2 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 M END > 40350 > 3899 > 23899 > 26_TOXCST_v3a > C13H16F3N3O4 > 335.279 > defined organic > parent > tested chemical > Benfluralin > Benfluralin > 1861-40-1 > single chemical compound > N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline > [O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F > [O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F > InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3 > SMDHCQAYESWHAE-UHFFFAOYSA-N > 20080429 > 3899 > 1 $$$$ 21 22 0 0 0 0 0 0 0 0999 V2000 4.3220 -3.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -2.2864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -4.4378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 -3.3476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9747 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -2.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 -4.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 -5.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 -0.7139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6504 -4.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -2.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -4.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1357 -1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3161 -5.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4671 -1.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 -2.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6474 -2.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 40351 > 3900 > 23900 > 27_TOXCST_v3a > C14H18N4O3 > 290.3177 > defined organic > parent > tested chemical > Benomyl > Benomyl > 17804-35-2 > single chemical compound > methyl {1-[(butylamino)carbonyl]-1H-benzimidazol-2-yl}carbamate > CCCCNC(=O)n1c2ccccc2nc1NC(=O)OC > CCCCNC(=O)n1c2ccccc2nc1NC(=O)OC > InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20) > RIOXQFHNBCKOKP-UHFFFAOYSA-N > 20080429 > 3900 > 1 $$$$ 28 29 0 0 0 0 0 0 0 0999 V2000 10.4076 -4.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2385 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4076 -5.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5513 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2385 -2.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0821 -4.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2385 -6.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5513 -2.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7077 -4.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0821 -1.9824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0821 -5.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6314 -2.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9384 -1.3216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4213 -3.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7556 -0.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 -1.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 -1.3216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 -3.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 -1.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -1.3216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 -3.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 -1.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -5.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 -5.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 40352 > 4164 > 24164 > 28_TOXCST_v3a > C16H18N4O7S > 410.4017 > defined organic > parent > tested chemical > Bensulfuron-methyl > Bensulfuron-methyl > 83055-99-6 > single chemical compound > methyl 2-{[({[(4,6-dimethoxypyrimidin-2-yl)amino]carbonyl}amino)sulfonyl]methyl}benzoate > O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)Cc2ccccc2C(=O)OC > O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)Cc2ccccc2C(=O)OC > InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22) > XMQFTWRPUQYINF-UHFFFAOYSA-N > 20080429 > 4164 > 1 $$$$ 23 23 0 0 0 0 0 0 0 0999 V2000 9.3037 -3.6356 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -4.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6418 -3.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9782 -3.6356 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -2.3101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2982 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6418 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6237 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4650 -5.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6138 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4650 -6.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3091 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3146 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -1.3255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 4 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 40353 > 12329 > 32329 > 29_TOXCST_v3a > C14H24NO4PS3 > 397.5134 > defined organic > parent > tested chemical > Bensulide > Bensulide > 741-58-2 > single chemical compound > O,O-diisopropyl S-{2-[(phenylsulfonyl)amino]ethyl} dithiophosphate > S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C > S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C > InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3 > RRNIZKPFKNDSRS-UHFFFAOYSA-N > 20080429 > 12329 > 1 of 3 > triplicate of 12329 $$$$ 23 23 0 0 0 0 0 0 0 0999 V2000 9.3037 -3.6356 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -4.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6418 -3.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9782 -3.6356 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -2.3101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2982 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6418 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6237 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4650 -5.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6138 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4650 -6.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3091 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3146 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -1.3255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 4 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 40757 > 12329 > 32329 > 30_TOXCST_v3a > C14H24NO4PS3 > 397.5134 > defined organic > parent > tested chemical > Bensulide > Bensulide > 741-58-2 > single chemical compound > O,O-diisopropyl S-{2-[(phenylsulfonyl)amino]ethyl} dithiophosphate > S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C > S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C > InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3 > RRNIZKPFKNDSRS-UHFFFAOYSA-N > 20080429 > 12329 > 2 of 3 > triplicate of 12329 $$$$ 23 23 0 0 0 0 0 0 0 0999 V2000 9.3037 -3.6356 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -4.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6418 -3.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9782 -3.6356 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -2.3101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2982 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6418 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6237 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4650 -5.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6138 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4650 -6.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3091 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3146 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -1.3255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 4 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 40758 > 12329 > 32329 > 31_TOXCST_v3a > C14H24NO4PS3 > 397.5134 > defined organic > parent > tested chemical > Bensulide > Bensulide > 741-58-2 > single chemical compound > O,O-diisopropyl S-{2-[(phenylsulfonyl)amino]ethyl} dithiophosphate > S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C > S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C > InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3 > RRNIZKPFKNDSRS-UHFFFAOYSA-N > 20080429 > 12329 > 3 of 3 > triplicate of 12329 $$$$ 16 17 0 0 0 0 0 0 0 0999 V2000 4.6331 -3.3442 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6331 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -1.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -3.9991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -3.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 -4.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 -3.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -0.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 -1.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 -3.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 9 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > 40354 > 3901 > 23901 > 32_TOXCST_v3a > C10H12N2O3S > 240.2789 > defined organic > parent > tested chemical > Bentazone > Bentazone > 25057-89-0 > single chemical compound > 3-isopropyl-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide > CC(C)N1C(=O)c2ccccc2NS1(=O)=O > CC(C)N1C(=O)c2ccccc2NS1(=O)=O > InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 > ZOMSMJKLGFBRBS-UHFFFAOYSA-N > 20080429 > 3901 > 1 $$$$ 22 23 0 0 0 0 0 0 0 0999 V2000 2.2940 -3.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -3.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6007 -3.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -3.9923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2267 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0734 -3.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2267 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9201 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0734 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9201 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3801 -3.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5207 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3801 -5.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6741 -3.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5207 -5.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6741 -5.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -5.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -3.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -5.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 40359 > 12525 > 32525 > 33_TOXCST_v3a > C17H20N2O3 > 300.3523 > defined organic > parent > tested chemical > Bifenazate > Bifenazate > 149877-41-8 > single chemical compound > isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylate > O=C(NNC1=C(OC)C=CC(C2=CC=CC=C2)=C1)OC(C)C > O=C(NNC1=C(OC)C=CC(C2=CC=CC=C2)=C1)OC(C)C > InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20) > VHLKTXFWDRXILV-UHFFFAOYSA-N > 20080429 > 12525 > 1 $$$$ 29 31 0 0 0 0 0 0 0 0999 V2000 5.3331 -1.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 -2.2057 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9915 -2.2057 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5060 -2.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 -2.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1767 -2.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8020 -2.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9542 -2.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3124 -2.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -2.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1767 -4.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1229 -2.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4811 -2.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4731 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 -1.6625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 -3.9998 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 -0.8559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.9542 -0.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8184 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7855 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1393 -4.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2751 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4438 -2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3080 -4.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4602 -4.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 24 2 0 0 0 0 13 25 2 0 0 0 0 13 26 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 M END > 40360 > 160 > 20160 > 34_TOXCST_v3a > C23H22ClF3O2 > 422.8678 > defined organic > parent > tested chemical > Bifenthrin > Bifenthrin > 82657-04-3 > single chemical compound > mixture of (1R,S) stereoisomers; = 97% Z isomer; stereochem > (2-methylbiphenyl-3-yl)methyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate > O=C(OCC2=CC=CC(C3=CC=CC=C3)=C2C)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F > O=C(OCC2=CC=CC(C3=CC=CC=C3)=C2C)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F > InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12- > OMFRMAHOUUJSGP-UNOMPAQXSA-N > 20080429 > 160 > 1 $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 2.8233 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 -0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 -1.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 -1.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8907 -2.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5108 -3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 -4.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 -3.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4494 -4.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 -1.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 -3.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 -4.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -3.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5346 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 M END > 40362 > 182 > 20182 > 35_TOXCST_v3a > C15H16O2 > 228.2863 > defined organic > parent > tested chemical > Bisphenol A > Bisphenol A > 80-05-7 > single chemical compound > 4,4'-propane-2,2-diyldiphenol > C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C > C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C > InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 > IISBACLAFKSPIT-UHFFFAOYSA-N > 20080429 > 182 > 1 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 1.9950 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1518 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 40364 > 194 > 20194 > 36_TOXCST_v3a > H3BO3 > 61.833 > inorganic > tested chemical > Boric acid > Boric acid > 10043-35-3 > single chemical compound > boric acid > OB(O)O > InChI=1S/BH3O3/c2-1(3)4/h2-4H > KGBXLFKZBHKPEV-UHFFFAOYSA-N > 20080429 > 1 $$$$ 23 25 0 0 0 0 0 0 0 0999 V2000 3.4763 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -0.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 -4.6539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -3.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -2.6536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -4.6539 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 -3.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 -4.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -4.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 -5.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -5.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 -0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 -6.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 -7.9689 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 40365 > 14392 > 34392 > 37_TOXCST_v3a > C18H12Cl2N2O > 343.2067 > defined organic > parent > tested chemical > Boscalid > Boscalid > 188425-85-6 > single chemical compound > 2-chloro-N-(4'-chlorobiphenyl-2-yl)nicotinamide > O=C(NC3=C(C=CC=C3)C2=CC=C(Cl)C=C2)C1=C(Cl)N=CC=C1 > O=C(NC3=C(C=CC=C3)C2=CC=C(Cl)C=C2)C1=C(Cl)N=CC=C1 > InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) > WYEMLYFITZORAB-UHFFFAOYSA-N > 20080429 > 14392 > 1 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 4.6549 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9831 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -3.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -4.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -2.3035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -2.3035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -4.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 M END > 40366 > 2020 > 22020 > 38_TOXCST_v3a > C9H13BrN2O2 > 261.1157 > defined organic > parent > tested chemical > Bromacil > Bromacil > 314-40-9 > single chemical compound > 5-bromo-6-methyl-3-(1-methylpropyl)pyrimidine-2,4(1H,3H)-dione > BrC1=C(C)NC(=O)N(C(C)CC)C1=O > BrC1=C(C)NC(=O)N(C(C)CC)C1=O > InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) > CTSLUCNDVMMDHG-UHFFFAOYSA-N > 20080429 > 2020 > 1 $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 3.3240 -3.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -3.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -4.6071 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 -2.3069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 M END > 40319 > 2162 > 22162 > 39_TOXCST_v3a > C7H3Br2NO > 276.9128 > defined organic > parent > tested chemical > Bromoxynil > Bromoxynil > 1689-84-5 > single chemical compound > 3,5-dibromo-4-hydroxybenzonitrile > C1=C(Br)C(O)=C(Br)C=C1C#N > C1=C(Br)C(O)=C(Br)C=C1C#N > InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H > UPMXNNIRAGDFEH-UHFFFAOYSA-N > 20080429 > 2162 > 1 $$$$ 21 22 0 0 0 0 0 0 0 0999 V2000 4.6641 -4.5982 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 -5.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -5.7519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -4.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -3.4528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 -3.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 -4.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -6.9138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9909 -6.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9909 -5.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9909 -8.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3176 -6.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -6.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -8.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 -6.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -2.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 -2.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END > 40367 > 14401 > 34401 > 40_TOXCST_v3a > C16H23N3OS > 305.4383 > defined organic > parent > tested chemical > Buprofezin > Buprofezin > 69327-76-0 > single chemical compound > (2Z)-2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one > O=C1N(C(C)C)/C(SCN1C2=CC=CC=C2)=N/C(C)(C)C > O=C1N(C(C)C)/C(SCN1C2=CC=CC=C2)=N/C(C)(C)C > InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14- > PRLVTUNWOQKEAI-VKAVYKQESA-N > 20080429 > 14401 > 1 $$$$ 21 21 0 0 0 0 0 0 0 0999 V2000 3.4459 -1.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -4.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -1.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 -2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -0.6559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 -4.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 -4.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0836 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -5.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2384 -4.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 M END > 40368 > 14402 > 34402 > 41_TOXCST_v3a > C17H26ClNO2 > 311.8468 > defined organic > parent > tested chemical > Butachlor > Butachlor > 23184-66-9 > single chemical compound > N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide > O=C(CCl)N(COCCCC)C1=C(CC)C=CC=C1CC > O=C(CCl)N(COCCCC)C1=C(CC)C=CC=C1CC > InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 > HKPHPIREJKHECO-UHFFFAOYSA-N > 20080429 > 14402 > 1 $$$$ 32 33 0 0 0 0 0 0 0 0999 V2000 9.2232 -3.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2232 -1.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 -3.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3882 -3.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 -5.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 -3.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 -5.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -3.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -5.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2232 -5.8090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 -3.1391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 -3.1391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -3.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -3.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -5.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -1.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5016 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 -2.2977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5209 -3.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6859 -2.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1843 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5209 -5.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5112 -4.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1810 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5176 -3.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1908 -3.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8575 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 32 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > 40357 > 14365 > 34365 > 42_TOXCST_v3a > C20H18ClF3N2O6 > 474.8149 > defined organic > parent > tested chemical > Butafenacil > Butafenacil > 134605-64-4 > single chemical compound > 2-(allyloxy)-1,1-dimethyl-2-oxoethyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoate > O=C(OC(C(OCC=C)=O)(C)C)C1=C(Cl)C=CC(N2C(N(C)C(C(F)(F)F)=CC2=O)=O)=C1 > O=C(OC(C(OCC=C)=O)(C)C)C1=C(Cl)C=CC(N2C(N(C)C(C(F)(F)F)=CC2=O)=O)=C1 > InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3 > JEDYYFXHPAIBGR-UHFFFAOYSA-N > 20080429 > 14365 > 1 $$$$ 21 21 0 0 0 0 0 0 0 0999 V2000 4.5930 -4.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 -3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -1.5310 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7203 -5.0473 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3218 -3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -5.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -4.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0904 -2.0189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 -0.8244 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7203 -6.3848 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1777 -5.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8980 -4.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0904 -0.6814 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -5.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 -3.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2345 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4122 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 2 0 0 0 0 5 11 1 0 0 0 0 5 14 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 40369 > 12337 > 32337 > 43_TOXCST_v3a > C14H21N3O4 > 295.3342 > defined organic > parent > tested chemical > Butralin > Butralin > 33629-47-9 > single chemical compound > N-sec-butyl-4-tert-butyl-2,6-dinitroaniline > [O-][N+](C1=CC(C(C)(C)C)=CC([N+]([O-])=O)=C1NC(C)CC)=O > [O-][N+](C1=CC(C(C)(C)C)=CC([N+]([O-])=O)=C1NC(C)CC)=O > InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 > SPNQRCTZKIBOAX-UHFFFAOYSA-N > 20080429 > 12337 > 1 $$$$ 14 13 0 0 0 0 0 0 0 0999 V2000 3.4632 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 -2.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 -0.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 -3.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -2.6666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -4.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7697 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -5.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9264 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > 40370 > 3936 > 23936 > 44_TOXCST_v3a > C11H23NOS > 217.3714 > defined organic > parent > tested chemical > Butylate > Butylate > 2008-41-5 > single chemical compound > S-ethyl diisobutylthiocarbamate > CC(C)CN(CC(C)C)C(=O)SCC > CC(C)CN(CC(C)C)C(=O)SCC > InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3 > BMTAFVWTTFSTOG-UHFFFAOYSA-N > 20080429 > 3936 > 1 $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 1.3300 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -1.3300 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 40371 > 508 > 20508 > 45_TOXCST_v3a > C2H7AsO2 > 137.9974 > organometallic > tested chemical > Dimethylarsinic acid > Cacodylic acid > 75-60-5 > single chemical compound > dimethylarsinic acid > C[As](=O)(C)O > InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5) > OGGXGZAMXPVRFZ-UHFFFAOYSA-N > 20080429 > 1 $$$$ 16 17 0 0 0 0 0 0 0 0999 V2000 4.9479 -4.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 -3.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -1.8432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -2.2889 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6590 -3.4447 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9943 -4.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 -4.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 -2.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -1.1784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 -0.6874 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5541 -2.5080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -2.9914 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 40373 > 243 > 20243 > 46_TOXCST_v3a > C9H8Cl3NO2S > 300.5893 > defined organic > parent > tested chemical > Captan > Captan > 133-06-2 > single chemical compound > 2-[(trichloromethyl)thio]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione > O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl > O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl > InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2 > LDVVMCZRFWMZSG-UHFFFAOYSA-N > 20080429 > 243 > 1 $$$$ 15 16 0 0 0 0 0 0 0 0999 V2000 1.1543 -0.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -2.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 -2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 -0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9118 -2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9118 -3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -4.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 -3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 M END > 40377 > 247 > 20247 > 47_TOXCST_v3a > C12H11NO2 > 201.2212 > defined organic > parent > tested chemical > Carbaryl > Carbaryl > 63-25-2 > single chemical compound > naphthalen-1-yl methylcarbamate > O=C(OC1=C2C(=CC=C1)C=CC=C2)NC > O=C(OC1=C2C(=CC=C1)C=CC=C2)NC > InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) > CVXBEEMKQHEXEN-UHFFFAOYSA-N > 20080429 > 247 > 1 $$$$ 16 17 0 0 0 0 0 0 0 0999 V2000 2.3038 -2.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5995 -2.6501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -3.9953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 -0.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7513 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -0.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -4.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9032 -2.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7513 -0.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9032 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0551 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0551 -0.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 11 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > 40378 > 3951 > 23951 > 48_TOXCST_v3a > C12H13NO2S > 235.3021 > defined organic > parent > tested chemical > Carboxin > Carboxin > 5234-68-4 > single chemical compound > 2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide > O=C(Nc1ccccc1)C=2SCCOC=2C > O=C(Nc1ccccc1)C=2SCCOC=2C > InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) > GYSSRZJIHXQEHQ-UHFFFAOYSA-N > 20080429 > 3951 > 1 $$$$ 26 27 0 0 0 0 0 0 0 0999 V2000 4.0271 -2.6608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 -2.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 -3.9840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3283 -2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 -0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 -3.2936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -0.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 -4.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4789 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3283 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 -3.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -5.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4789 -0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6152 -2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4586 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6152 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7802 -1.9704 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.9164 -2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7802 -0.6472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.0814 -1.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9164 -3.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2176 -2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3826 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 9 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 40379 > 12532 > 32532 > 49_TOXCST_v3a > C15H14Cl2F3N3O3 > 412.1912 > defined organic > parent > tested chemical > Carfentrazone-ethyl > Carfentrazone-ethyl > 128639-02-1 > single chemical compound > ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate > O=C2N(N=C(C)N2C(F)F)C1=CC(CC(Cl)C(OCC)=O)=C(Cl)C=C1F > O=C2N(N=C(C)N2C(F)F)C1=CC(CC(Cl)C(OCC)=O)=C(Cl)C=C1F > InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 > MLKCGVHIFJBRCD-UHFFFAOYSA-N > 20080429 > 12532 > 1 $$$$ 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.1213 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -3.4506 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -2.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -4.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -2.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -5.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -6.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -3.4506 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6054 -2.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -4.7782 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 -1.6388 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 -3.9484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 -2.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > 40380 > 12344 > 32344 > 50_TOXCST_v3a > C6H11Cl4O3PS > 336.0005 > defined organic > parent > tested chemical > Chlorethoxyfos > Chlorethoxyfos > 54593-83-8 > single chemical compound > mixture of (R,S) isomers; structure shown without stereochem > O,O-diethyl O-(1,2,2,2-tetrachloroethyl) thiophosphate > P(OC(C(Cl)(Cl)Cl)Cl)(=S)(OCC)OCC > P(OC(C(Cl)(Cl)Cl)Cl)(=S)(OCC)OCC > InChI=1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3 > XFDJMIHUAHSGKG-UHFFFAOYSA-N > 20080429 > 12344 > 1 $$$$ 15 16 0 0 0 0 0 0 0 0999 V2000 3.3323 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9861 -1.1560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9861 -3.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 -3.4599 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9711 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9711 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3025 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3025 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9721 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END > 40582 > 14872 > 34872 > 51_TOXCST_v3a > C10H8ClN3O > 221.643 > defined organic > parent > tested chemical > Chloridazon > Chloridazon > 1698-60-8 > single chemical compound > 5-amino-4-chloro-2-phenylpyridazin-3(2H)-one > O=C1N(C2=CC=CC=C2)N=CC(N)=C1Cl > O=C1N(C2=CC=CC=C2)N=CC(N)=C1Cl > InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 > WYKYKTKDBLFHCY-UHFFFAOYSA-N > 20080429 > 14872 > 1 $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 0.6647 -2.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -2.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 -2.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -2.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6467 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -4.6062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 40382 > 4793 > 24793 > 52_TOXCST_v3a > C8H8Cl2O2 > 207.0539 > defined organic > parent > tested chemical > Chloroneb > Chloroneb > 2675-77-6 > single chemical compound > 1,4-dichloro-2,5-dimethoxybenzene > O(C)c1cc(Cl)c(OC)cc1Cl > O(C)c1cc(Cl)c(OC)cc1Cl > InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3 > PFIADAMVCJPXSF-UHFFFAOYSA-N > 20080429 > 4793 > 1 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 3.9898 -1.1504 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -4.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -4.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4578 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -5.7586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -5.7586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3197 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 -3.4578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 13 14 3 0 0 0 0 M END > 40384 > 319 > 20319 > 53_TOXCST_v3a > C8Cl4N2 > 265.911 > defined organic > parent > tested chemical > Chlorothalonil > Chlorothalonil > 1897-45-6 > single chemical compound > 2,4,5,6-tetrachloroisophthalonitrile > ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N > ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N > InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14 > CRQQGFGUEAVUIL-UHFFFAOYSA-N > 20080429 > 319 > 1 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 3.4524 -0.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -2.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0555 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0555 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2063 -2.6606 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 40385 > 764 > 20764 > 54_TOXCST_v3a > C10H12ClNO2 > 213.6608 > defined organic > parent > tested chemical > Chlorpropham > Chlorpropham > 101-21-3 > single chemical compound > 1-methylethyl (3-chlorophenyl)carbamate > O=C(NC1=CC=CC(=C1)Cl)OC(C)C > O=C(NC1=CC=CC(=C1)Cl)OC(C)C > InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) > CWJSHJJYOPWUGX-UHFFFAOYSA-N > 20080429 > 764 > 1 $$$$ 18 18 0 0 0 0 0 0 0 0999 V2000 3.4555 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -4.1189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -3.4555 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -4.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 -4.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0957 -2.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 -2.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1189 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -1.4559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0627 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2146 -2.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0957 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 40386 > 18666 > 38666 > 55_TOXCST_v3a > C9H11Cl3NO4P > 334.5207 > defined organic > parent > tested chemical > Chlorpyrifos oxon > Chlorpyrifos oxon > 5598-15-2 > single chemical compound > diethyl 3,5,6-trichloropyridin-2-yl phosphate > O=P(OCC)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl > O=P(OCC)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl > InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 > OTMOUPHCTWPNSL-UHFFFAOYSA-N > 20080429 > 18666 > 1 > oxon analog of 12352; metabolite of TOXREF parent0 458 $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 3.4455 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -2.6612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 -3.9917 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 -2.6612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -3.9917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -3.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 -5.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6612 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 -3.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -5.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 M END > 40387 > 12352 > 32352 > 56_TOXCST_v3a > C7H7Cl3NO3PS > 322.5331 > defined organic > parent > tested chemical > Chlorpyrifos-methyl > Chlorpyrifos-methyl > 5598-13-0 > single chemical compound > O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate > S=P(OC)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl > S=P(OC)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl > InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 > HRBKVYFZANMGRE-UHFFFAOYSA-N > 20080429 > 12352 > 1 > methyl analog of 18666 $$$$ 23 24 0 0 0 0 0 0 0 0999 V2000 3.4595 -1.1532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0722 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.4815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -0.4435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0722 -2.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3658 -2.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -1.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3658 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9190 -0.4562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 -2.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -2.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5190 -0.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 -3.8270 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -4.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -3.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6722 -1.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 12 2 0 0 0 0 1 13 2 0 0 0 0 2 10 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 11 2 0 0 0 0 6 14 2 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 11 19 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 40388 > 3980 > 23980 > 57_TOXCST_v3a > C12H12ClN5O4S > 357.7728 > defined organic > parent > tested chemical > Chlorsulfuron > Chlorsulfuron > 64902-72-3 > single chemical compound > 2-chloro-N-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}benzenesulfonamide > Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1Cl)nc(OC)n2 > Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1Cl)nc(OC)n2 > InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19) > VJYIFXVZLXQVHO-UHFFFAOYSA-N > 20080429 > 3980 > 1 of 2 > duplicate of 3980 $$$$ 23 24 0 0 0 0 0 0 0 0999 V2000 3.4595 -1.1532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0722 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.4815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -0.4435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0722 -2.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3658 -2.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -1.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3658 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9190 -0.4562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 -2.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -2.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5190 -0.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 -3.8270 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -4.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -3.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6722 -1.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 12 2 0 0 0 0 1 13 2 0 0 0 0 2 10 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 11 2 0 0 0 0 6 14 2 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 11 19 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 40762 > 3980 > 23980 > 58_TOXCST_v3a > C12H12ClN5O4S > 357.7728 > defined organic > parent > tested chemical > Chlorsulfuron > Chlorsulfuron > 64902-72-3 > single chemical compound > 2-chloro-N-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}benzenesulfonamide > Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1Cl)nc(OC)n2 > Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1Cl)nc(OC)n2 > InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19) > VJYIFXVZLXQVHO-UHFFFAOYSA-N > 20080429 > 3980 > 2 of 2 > duplicate of 3980 $$$$ 20 22 0 0 1 0 0 0 0 0999 V2000 0.0000 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 -1.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5779 -1.2744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2138 -2.4102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3265 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 -2.0114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3582 -2.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6269 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -3.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 -4.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -4.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0487 -1.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9937 -2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2162 -2.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 -0.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1612 -2.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7247 -0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3836 -2.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6697 -1.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8751 -4.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 6 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 6 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 6 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 M END > 40389 > 14456 > 34456 > 59_TOXCST_v3a > C18H26O2 > 274.3978 > defined organic > parent > tested chemical > Cinmethylin > Cinmethylin > 87818-31-3 > single chemical compound > relative stereochem > (1S,2R,4R)-1-methyl-2-[(2-methylbenzyl)oxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane > C[C@@]1([C@H](OCC3=C(C)C=CC=C3)C2)CC[C@@]2(C(C)C)O1 > C[C@@]1([C@H](OCC3=C(C)C=CC=C3)C2)CC[C@@]2(C(C)C)O1 > InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m1/s1 > QMTNOLKHSWIQBE-FGTMMUONSA-N > 20080815 > 14456 > 1 > stereochem added v3a $$$$ 18 19 0 0 0 0 0 0 0 0999 V2000 2.3001 -1.6689 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3001 -3.0006 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5713 -3.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 -4.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 -2.3347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -2.3347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 -3.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4971 -2.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4971 -1.4960 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6472 -3.4935 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 -4.6435 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 -4.1506 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 40372 > 242 > 20242 > 60_TOXCST_v3a > C10H9Cl4NO2S > 349.061 > defined organic > parent > tested chemical > Captafol > Captafol > 2425-06-1 > single chemical compound > mixture Z- [2939-80-2] and E-isomers; structure shown without stereochem > 2-[(1,1,2,2-tetrachloroethyl)thio]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione > C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2 > C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2 > InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2 > JHRWWRDRBPCWTF-UHFFFAOYSA-N > 20080429 > 242 > 1 > stereochem removed v2b; CofA indicated no stereochem so CASRN corrected v3a $$$$ 24 25 0 0 1 0 0 0 0 0999 V2000 10.3661 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3661 -0.6731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5179 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2143 -2.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5179 -2.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2143 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -2.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 -2.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -2.6626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.6548 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8066 -2.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9583 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 6 0 0 0 2 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 M END > 40390 > 12354 > 32354 > 61_TOXCST_v3a > C17H13ClFNO4 > 349.7408 > defined organic > parent > tested chemical > Clodinafop-propargyl > Clodinafop-propargyl > 105512-06-9 > single chemical compound > stereochem, commonly used pesticide formulations 95% (2R); 5% (2S), structure shown (2R); CASRN for (2R) [105512-06-9]; CASRN for a mixture of stereoisomers [105511-96-4] > prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate > O=C(OCC#C)[C@H](OC1=CC=C(OC2=NC=C(Cl)C=C2F)C=C1)C > O=C(OCC#C)[C@H](OC1=CC=C(OC2=NC=C(Cl)C=C2F)C=C1)C > InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1 > JBDHZKLJNAIJNC-LLVKDONJSA-N > 20080429 > 12354 > 1 $$$$ 20 22 0 0 0 0 0 0 0 0999 V2000 3.9902 -2.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6326 -2.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -3.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 -3.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -1.1992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 -1.1992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -2.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9485 -2.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6276 -1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 -1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -0.0424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9485 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 -3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6276 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9435 -1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9435 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6121 -2.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > 40345 > 3881 > 23881 > 62_TOXCST_v3a > C14H8Cl2N4 > 303.1461 > defined organic > parent > tested chemical > Clofentezine > Clofentezine > 74115-24-5 > single chemical compound > 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine > Clc3ccccc3c1nnc(nn1)c2ccccc2Cl > Clc3ccccc3c1nnc(nn1)c2ccccc2Cl > InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H > UXADOQPNKNTIHB-UHFFFAOYSA-N > 20080429 > 3881 > 1 $$$$ 16 17 0 0 0 0 0 0 0 0999 V2000 4.6212 -1.9866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6212 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8887 -3.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8887 -1.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6577 -2.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -4.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3902 -4.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1205 -4.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -3.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 7 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > 40392 > 12355 > 32355 > 63_TOXCST_v3a > C12H14ClNO2 > 239.6981 > defined organic > parent > tested chemical > Clomazone > Clomazone > 81777-89-1 > single chemical compound > 2-(2-chlorobenzyl)-4,4-dimethylisoxazolidin-3-one > O=C1N(CC(C=CC=C2)=C2Cl)OCC(C)1C > O=C1N(CC(C=CC=C2)=C2Cl)OCC(C)1C > InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 > KIEDNEWSYUYDSN-UHFFFAOYSA-N > 20080429 > 12355 > 1 $$$$ 13 13 0 0 0 0 0 0 0 0999 V2000 5.7552 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 -2.0036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9089 -2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9089 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 -2.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 -2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6599 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 40305 > 14232 > 34232 > 64_TOXCST_v3a > C9H9ClO3 > 200.619 > defined organic > parent > tested chemical > Cloprop > Cloprop > 101-10-0 > single chemical compound > 2-(3-chlorophenoxy)propanoic acid > O=C(O)C(OC1=CC(Cl)=CC=C1)C > O=C(O)C(OC1=CC(Cl)=CC=C1)C > InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12) > YNTJKQDWYXUTLZ-UHFFFAOYSA-N > 20080429 > 14232 > 1 $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 2.0049 -3.4498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -3.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 -3.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 -1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -4.6122 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > 40393 > 9221 > 29221 > 65_TOXCST_v3a > C6H3Cl2NO2 > 191.9995 > defined organic > parent > tested chemical > Clopyralid > Clopyralid > 1702-17-6 > single chemical compound > 3,6-dichloropyridine-2-carboxylic acid > O=C(O)C1=C(Cl)C=CC(Cl)=N1 > O=C(O)C1=C(Cl)C=CC(Cl)=N1 > InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) > HUBANNPOLNYSAD-UHFFFAOYSA-N > 20080429 > 9221 > 1 > parent of complex 12582 $$$$ 15 14 0 0 0 0 0 0 0 0999 V2000 2.0075 -3.5748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6956 -3.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 -1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6956 -1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0591 -2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 -3.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 -1.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 -0.1321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -4.7371 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6604 -0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6604 -2.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8050 -2.6855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 40322 > 12582 > 34265 > 66_TOXCST_v3a > C8H10Cl2N2O3 > 253.0826 > defined organic > complex ethanolamine (C2H7NO) > tested chemical > Clopyralid-olamine > Clopyralid-olamine > 57754-85-5 > single chemical compound > parent [1702-17-6] > 3,6-dichloropyridine-2-carboxylic acid - 2-aminoethanol (1:1) > O=C(O)C1=C(Cl)C=CC(Cl)=N1.OCCN > O=C(O)C1=C(Cl)C=CC(Cl)=N1 > InChI=1S/C6H3Cl2NO2.C2H7NO/c7-3-1-2-4(8)9-5(3)6(10)11;3-1-2-4/h1-2H,(H,10,11);4H,1-3H2 > NQQBTWVFKDDVIB-UHFFFAOYSA-N > 20080429 > 9221 > 1 > complex of parent 9221 $$$$ 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -4.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -3.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 -4.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 -5.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -6.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -5.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 -6.6487 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -2.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 -1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7577 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7577 -1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 -2.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 40311 > 154 > 20154 > 67_TOXCST_v3a > C13H11ClO > 218.6788 > defined organic > parent > tested chemical > Clorophene > Clorophene > 120-32-1 > single chemical compound > 2-benzyl-4-chlorophenol > OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2 > OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2 > InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 > NCKMMSIFQUPKCK-UHFFFAOYSA-N > 20080429 > 154 > 1 $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 2.6611 -2.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -1.1574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -2.3057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -3.4631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7712 -2.3877 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -2.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -4.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7712 -4.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 -3.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1133 -2.0232 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -4.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 -1.1574 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3057 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 40394 > 14465 > 34465 > 68_TOXCST_v3a > C6H8ClN5O2S > 249.678 > defined organic > parent > tested chemical > Clothianidin > Clothianidin > 210880-92-5 > single chemical compound > tautomers > 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine > ClC(S1)=NC=C1CN/C(NC)=N/[N+]([O-])=O > ClC(S1)=NC=C1CN/C(NC)=N/[N+]([O-])=O > InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) > PGOOBECODWQEAB-UHFFFAOYSA-N > 20080429 > 14465 > 1 $$$$ 22 23 0 0 0 0 0 0 0 0999 V2000 2.3022 -0.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -2.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4619 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -3.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -4.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -3.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -2.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -2.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -3.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 -4.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9066 -4.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0577 -3.4533 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 -4.6044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 -2.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0577 -1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2088 -2.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3599 -3.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5110 -2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 40396 > 347 > 20347 > 69_TOXCST_v3a > C14H16ClO5PS > 362.7656 > defined organic > parent > tested chemical > Coumaphos > Coumaphos > 56-72-4 > single chemical compound > O-(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl) O,O-diethyl thiophosphate > CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC > CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC > InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 > BXNANOICGRISHX-UHFFFAOYSA-N > 20080429 > 347 > 1 $$$$ 3 2 0 0 0 0 0 0 0 0999 V2000 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 M END > 40397 > 14490 > 34490 > 70_TOXCST_v3a > CH2N2 > 42.04 > defined organic > parent > tested chemical > Cyanamide > Cyanamide > 420-04-2 > single chemical compound > cyanamide > N#CN > InChI=1S/CH2N2/c2-1-3/h2H2 > XZMCDFZZKTWFGF-UHFFFAOYSA-N > 20080429 > 14490 > 1 $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 5.7576 -1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -0.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -2.5313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4753 -2.5313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4753 -1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -3.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3740 -2.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9298 -0.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2432 -1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0710 -1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -0.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -4.5231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7245 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4485 -2.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 -1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 3 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 40398 > 3990 > 23990 > 71_TOXCST_v3a > C9H13ClN6 > 240.6927 > defined organic > parent > tested chemical > Cyanazine > Cyanazine > 21725-46-2 > single chemical compound > 2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile > Clc1nc(NCC)nc(NC(C)(C)C#N)n1 > Clc1nc(NCC)nc(NC(C)(C)C#N)n1 > InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) > MZZBPDKVEFVLFF-UHFFFAOYSA-N > 20080429 > 3990 > 1 $$$$ 21 22 0 0 0 0 0 0 0 0999 V2000 7.3641 -1.6650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0987 -3.4157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3641 -2.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0987 -1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6896 -4.6811 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -4.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9550 -5.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2900 -5.9465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6896 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4393 -3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5144 -4.5669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 -6.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1653 -6.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -3.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -1.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -3.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -1.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 8 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 11 12 3 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 40399 > 14492 > 34492 > 72_TOXCST_v3a > C13H13ClN4O2S > 324.7859 > defined organic > parent > tested chemical > Cyazofamid > Cyazofamid > 120116-88-3 > single chemical compound > 4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)-1H-imidazole-1-sulfonamide > O=S(N1C(C#N)=NC(Cl)=C1C2=CC=C(C)C=C2)(N(C)C)=O > O=S(N1C(C#N)=NC(Cl)=C1C2=CC=C(C)C=C2)(N(C)C)=O > InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 > YXKMMRDKEKCERS-UHFFFAOYSA-N > 20080429 > 14492 > 1 $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 6.1257 -3.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1445 -1.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2029 -1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5097 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1864 -1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2051 -3.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3665 -1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4844 -1.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -3.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 -3.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8309 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 -3.8496 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 40400 > 12600 > 32600 > 73_TOXCST_v3a > C11H9Cl2NO3 > 274.1001 > defined organic > parent > tested chemical > Cyclanilide > Cyclanilide > 113136-77-9 > single chemical compound > 1-[(2,4-dichlorophenyl)carbamoyl]cyclopropanecarboxylic acid > O=C(NC2=CC=C(Cl)C=C2Cl)C1(C(O)=O)CC1 > O=C(NC2=CC=C(Cl)C=C2Cl)C1(C(O)=O)CC1 > InChI=1S/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17) > GLWWLNJJJCTFMZ-UHFFFAOYSA-N > 20080429 > 12600 > 1 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 3.4577 -1.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 -1.9999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -1.9999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 -3.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 -4.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 -6.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -4.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 -1.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -1.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 40401 > 12356 > 32356 > 74_TOXCST_v3a > C11H21NOS > 215.3555 > defined organic > parent > tested chemical > Cycloate > Cycloate > 1134-23-2 > single chemical compound > S-ethyl cyclohexyl(ethyl)thiocarbamate > O=C(N(CC)C1CCCCC1)SCC > O=C(N(CC)C1CCCCC1)SCC > InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 > DFCAFRGABIXSDS-UHFFFAOYSA-N > 20080429 > 12356 > 1 $$$$ 29 31 0 0 1 0 0 0 0 0999 V2000 4.1812 -1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 -2.2311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8423 -2.2311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0322 -2.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 -2.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2056 -2.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8495 -2.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3624 -5.4207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5193 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6596 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3624 -2.8921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3624 -4.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0229 -2.9087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 -4.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8495 -0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5193 -0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6596 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -0.8759 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.1963 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0559 -0.2148 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.1963 -0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3531 -2.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5265 -2.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3035 -0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5265 -0.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 5 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 4 6 1 0 0 0 0 4 15 2 0 0 0 0 5 8 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 3 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 12 13 1 1 0 0 0 14 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 25 28 2 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 M END > 40404 > 3898 > 35957 > 75_TOXCST_v3a > C22H18Cl2FNO3 > 434.2876 > defined organic > parent > representative isomer in mixture > Cyfluthrin > Cyfluthrin > 68359-37-5 > mixture or formulation > mixture of 4 pairs of diastereoisomers; I (1R,3R,alpha R + 1S,3S,alpha S); II (1R,3R,alphaS + 1S,3S,alpha R); III (1R,3S,alphaR + 1S,3R,alpha S); IV (1R,3S,alphaS + 1S,3R,alpha R); each pair in approx 1:1 ratio. Cyfluthrin has approx ratio of isomeric pairs (I 23-27%; II 17-21%; III 32-36%; IV 21-25%); structure shown IV (1R,3S,alphaS); stereochem > (S)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate > N#C[C@H](C2=CC=C(F)C(OC3=CC=CC=C3)=C2)O[C@@]([C@H]1C(C)(C)[C@@H]1/C=C(Cl)\Cl)=O > N#C[C@H](C2=CC=C(F)C(OC3=CC=CC=C3)=C2)O[C@@]([C@H]1C(C)(C)[C@@H]1/C=C(Cl)\Cl)=O > InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m1/s1 > QQODLKZGRKWIFG-ZTNFWEORSA-N > 20080429 > 3898 > 1 $$$$ 26 27 0 0 1 0 0 0 0 0999 V2000 11.5144 -2.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3614 -3.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6673 -3.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5144 -1.3326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6673 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3614 -0.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2085 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2085 -2.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -3.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9176 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9176 -2.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -3.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 -2.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -3.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -2.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -4.6567 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.6673 -4.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8203 -5.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8203 -6.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9732 -7.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 3 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 40405 > 14503 > 34503 > 76_TOXCST_v3a > C20H20FNO4 > 357.3755 > defined organic > parent > tested chemical > Cyhalofop-butyl > Cyhalofop-butyl > 122008-85-9 > single chemical compound > stereochem > butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate > O=C([C@H](OC1=CC=C(OC2=C(F)C=C(C#N)C=C2)C=C1)C)OCCCC > O=C([C@H](OC1=CC=C(OC2=C(F)C=C(C#N)C=C2)C=C1)C)OCCCC > InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1 > TYIYMOAHACZAMQ-CQSZACIVSA-N > 20080429 > 14503 > 1 > structure corrected v2b $$$$ 14 13 0 0 0 0 0 0 0 0999 V2000 3.4276 -2.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 -1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 -1.3175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -3.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7230 -2.0072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 -2.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -4.6422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8759 -1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0081 -2.0072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8759 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1610 -1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2932 -2.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 3 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 40407 > 12358 > 32358 > 77_TOXCST_v3a > C7H10N4O3 > 198.1793 > defined organic > parent > tested chemical > Cymoxanil > Cymoxanil > 57966-95-7 > single chemical compound > (2E)-2-cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide > O=C(NC(NCC)=O)/C(C#N)=N/OC > O=C(NC(NCC)=O)/C(C#N)=N/OC > InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ > XERJKGMBORTKEO-VZUCSPMQSA-N > 20080429 > 12358 > 1 $$$$ 28 30 0 0 0 0 0 0 0 0999 V2000 4.1368 -1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 -2.2339 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7987 -2.2339 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0066 -2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 -2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1649 -2.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -2.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3232 -5.4936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3232 -4.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3232 -2.8626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.4815 -2.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0066 -4.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6563 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8312 -2.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9895 -2.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8626 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -0.8770 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.1974 -2.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4815 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6563 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8312 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4054 -2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1974 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3226 -0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5471 -2.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5471 -0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 3 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 21 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 M END > 40408 > 3998 > 23998 > 78_TOXCST_v3a > C22H19Cl2NO3 > 416.2972 > defined organic > parent > tested chemical > Cypermethrin > Cypermethrin > 52315-07-8 > single chemical compound > commercial product is a mixture of 8 isomers (Merck); structure shown without stereochem > cyano(3-phenoxyphenyl)methyl 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate > N#CC(C2=CC=CC(OC3=CC=CC=C3)=C2)OC(C1C(C)(C)C1/C=C(Cl)/Cl)=O > N#CC(C2=CC=CC(OC3=CC=CC=C3)=C2)OC(C1C(C)(C)C1/C=C(Cl)/Cl)=O > InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 > KAATUXNTWXVJKI-UHFFFAOYSA-N > 20080429 > 3998 > 1 $$$$ 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -8.2359 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 -7.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 -4.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -4.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 -5.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -7.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 -3.6403 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0013 -2.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 -3.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 -4.7933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -4.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2510 -6.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 -6.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 -6.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3355 -2.4872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6602 -1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 -2.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 M END > 40409 > 12601 > 32601 > 79_TOXCST_v3a > C15H18ClN3O > 291.7759 > defined organic > parent > tested chemical > Cyproconazole > Cyproconazole > 94361-06-5 > single chemical compound > mixture of stereoisomers, (2RS,3RS;2RS,3SR) approx 1:1; structure shown without stereochem > 2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol > ClC1=CC=C(C(CN2C=NC=N2)(C(C)C3CC3)O)C=C1 > ClC1=CC=C(C(CN2C=NC=N2)(C(C)C3CC3)O)C=C1 > InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 > UFNOUKDBUJZYDE-UHFFFAOYSA-N > 20080429 > 12601 > 1 $$$$ 17 19 0 0 0 0 0 0 0 0999 V2000 6.8900 -1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0227 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -1.1327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8900 -3.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6967 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -3.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -1.1327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -3.1548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -3.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -3.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 M END > 40410 > 12359 > 32359 > 80_TOXCST_v3a > C14H15N3 > 225.289 > defined organic > parent > tested chemical > Cyprodinil > Cyprodinil > 121552-61-2 > single chemical compound > 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine > CC1=NC(NC3=CC=CC=C3)=NC(C2CC2)=C1 > CC1=NC(NC3=CC=CC=C3)=NC(C2CC2)=C1 > InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) > HAORKNGNJCEJBX-UHFFFAOYSA-N > 20080429 > 12359 > 1 $$$$ 12 13 0 0 0 0 0 0 0 0999 V2000 3.4519 -0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -2.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 -0.0497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 -2.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 -0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 -2.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 -0.0355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 -0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1028 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4493 -1.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 -4.0344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 M END > 40411 > 3999 > 23999 > 81_TOXCST_v3a > C6H10N6 > 166.1838 > defined organic > parent > tested chemical > Cyromazine > Cyromazine > 66215-27-8 > single chemical compound > N2-cyclopropyl-1,3,5-triazine-2,4,6-triamine > Nc2nc(N)nc(NC1CC1)n2 > Nc2nc(N)nc(NC1CC1)n2 > InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12) > LVQDKIWDGQRHTE-UHFFFAOYSA-N > 20080429 > 3999 > 1 $$$$ 11 10 0 0 0 0 0 0 0 0999 V2000 3.4621 -3.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -1.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 -1.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9162 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9162 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0702 -1.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -1.3316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -1.9933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -3.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 40413 > 370 > 20370 > 82_TOXCST_v3a > C6H12N2O3 > 160.1711 > defined organic > parent > tested chemical > Daminozide > Daminozide > 1596-84-5 > single chemical compound > 4-(2,2-dimethylhydrazino)-4-oxobutanoic acid > O=C(CCC(=O)O)NN(C)C > O=C(CCC(=O)O)NN(C)C > InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) > NOQGZXFMHARMLW-UHFFFAOYSA-N > 20080429 > 370 > 1 $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 4.6082 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -1.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -1.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 40415 > 4902 > 24902 > 83_TOXCST_v3a > C5H10N2S2 > 162.2763 > defined organic > parent > tested chemical > Dazomet > Dazomet > 533-74-4 > single chemical compound > 3,5-dimethyl-1,3,5-thiadiazinane-2-thione > CN1CN(C)CSC1=S > CN1CN(C)CSC1=S > InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 > QAYICIQNSGETAS-UHFFFAOYSA-N > 20080429 > 4902 > 1 $$$$ 22 23 0 0 0 0 0 0 0 0999 V2000 4.1224 -1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 -2.2056 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8182 -2.2056 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9211 -2.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1485 -3.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8356 -3.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4024 -2.5732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.5161 -2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0895 -2.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 -2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4790 -1.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9211 -4.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8159 -2.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -2.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3673 -4.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1287 -5.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9625 -4.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9954 -4.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 12 2 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 M END > 40403 > 15180 > 35180 > 84_TOXCST_v3a > C19H26O3 > 302.4079 > defined organic > parent > tested chemical > Allethrin > d-cis,trans-Allethrin > 584-79-2 > single chemical compound > mixture of stereoisomers (1RS,3RS;1RS,3SR); structure shown without stereochem; tautomers > 3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate > O=C(OC(C2)C(C)=C(C2=O)CC=C)C1C(C)(C)C1\C=C(C)/C > O=C(OC(C2)C(C)=C(C2=O)CC=C)C1C(C)(C)C1\C=C(C)/C > InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 > ZCVAOQKBXKSDMS-UHFFFAOYSA-N > 20080429 > 15180 > 1 > CASRN changed v2a; stereochem removed v3a $$$$ 19 19 0 0 0 0 0 0 0 0999 V2000 4.8313 -4.1140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9808 -3.4571 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 -2.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -3.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -2.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -4.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -5.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -2.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2884 -0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6463 -4.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9773 -4.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6428 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 40417 > 407 > 20407 > 85_TOXCST_v3a > C12H21N2O3PS > 304.3455 > defined organic > parent > tested chemical > Diazinon > Diazinon > 333-41-5 > single chemical compound > O,O-diethyl O-[6-methyl-2-(1-methylethyl)pyrimidin-4-yl] thiophosphate > S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC > S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC > InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 > FHIVAFMUCKRCQO-UHFFFAOYSA-N > 20080429 > 407 > 1 > parent0 of metabolite 17523 $$$$ 19 19 0 0 0 0 0 0 0 0999 V2000 3.4625 -3.3173 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 -2.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -2.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 -4.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 -3.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -5.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 -5.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0653 -1.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -3.9704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0653 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -1.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2263 -3.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3667 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2263 -5.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > 40418 > 17523 > 37523 > 86_TOXCST_v3a > C12H21N2O4P > 288.2799 > defined organic > parent > tested chemical > Diazoxon > Diazoxon > 962-58-3 > single chemical compound > diethyl 2-isopropyl-6-methylpyrimidin-4-yl phosphate > O=P(OCC)(OC1=NC(C(C)C)=NC(C)=C1)OCC > O=P(OCC)(OC1=NC(C(C)C)=NC(C)=C1)OCC > InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 > VBLJFQYCTRKKKF-UHFFFAOYSA-N > 20080429 > 17523 > 1 > metabolite of parent0 407 $$$$ 20 20 0 0 0 0 0 0 0 0999 V2000 8.6524 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9862 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -5.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -8.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9987 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9862 -5.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -5.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -4.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -3.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -4.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 40419 > 1781 > 21781 > 87_TOXCST_v3a > C16H22O4 > 278.3435 > defined organic > parent > tested chemical > Dibutyl phthalate > Dibutyl phthalate > 84-74-2 > single chemical compound > dibutyl phthalate > C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC > C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC > InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 > DOIRQSBPFJWKBE-UHFFFAOYSA-N > 20080429 > 1781 > 1 of 2 > duplicate of 1781; parent0 of metabolite 20002 $$$$ 20 20 0 0 0 0 0 0 0 0999 V2000 8.6524 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9862 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -5.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -8.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9987 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9862 -5.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -5.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -4.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -3.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -4.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 40763 > 1781 > 21781 > 88_TOXCST_v3a > C16H22O4 > 278.3435 > defined organic > parent > tested chemical > Dibutyl phthalate > Dibutyl phthalate > 84-74-2 > single chemical compound > dibutyl phthalate > C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC > C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC > InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 > DOIRQSBPFJWKBE-UHFFFAOYSA-N > 20080429 > 1781 > 2 of 2 > duplicate of 1781; parent0 of metabolite 20002 $$$$ 13 13 0 0 0 0 0 0 0 0999 V2000 2.3116 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -0.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -3.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -3.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -4.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6233 -1.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9591 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6233 -4.6580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7791 -2.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 10 13 1 0 0 0 0 M END > 40420 > 4018 > 24018 > 89_TOXCST_v3a > C8H6Cl2O3 > 221.0374 > defined organic > parent > tested chemical > Dicamba > Dicamba > 1918-00-9 > single chemical compound > 3,6-dichloro-2-methoxybenzoic acid > COc1c(c(Cl)ccc1Cl)C(O)=O > COc1c(c(Cl)ccc1Cl)C(O)=O > InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) > IWEDIXLBFLAXBO-UHFFFAOYSA-N > 20080429 > 4018 > 1 $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 2.3091 -2.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 -3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 -2.6603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -5.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -4.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 -4.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 3 3 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 40421 > 12365 > 32365 > 90_TOXCST_v3a > C7H3Cl2N > 172.0114 > defined organic > parent > tested chemical > Dichlobenil > Dichlobenil > 1194-65-6 > single chemical compound > 2,6-dichlorobenzonitrile > N#CC(C(Cl)=CC=C1)=C1Cl > N#CC(C(Cl)=CC=C1)=C1Cl > InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H > YOYAIZYFCNQIRF-UHFFFAOYSA-N > 20080429 > 12365 > 1 $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 5.9827 -1.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3186 -2.3033 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9905 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -4.6067 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9827 -3.4580 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > 40422 > 426 > 20426 > 91_TOXCST_v3a > C6H4Cl2N2O2 > 207.0142 > defined organic > parent > tested chemical > Dicloran > Dichloran > 99-30-9 > single chemical compound > 2,6-dichloro-4-nitroaniline > O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-] > O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-] > InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 > BIXZHMJUSMUDOQ-UHFFFAOYSA-N > 20080429 > 426 > 1 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 2.3046 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -3.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9888 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 -1.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 -1.9984 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9058 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9058 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0581 -1.9984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 40342 > 440 > 20440 > 92_TOXCST_v3a > C9H8Cl2O3 > 235.064 > defined organic > parent > tested chemical > Dichlorprop > Dichlorprop > 120-36-5 > single chemical compound > mixture of (2R) [15165-67-0], (2S) [15165-69-2]; structure shown without stereochem > 2-(2,4-dichlorophenoxy)propanoic acid > ClC1=C(OC(C)C(O)=O)C=CC(Cl)=C1 > ClC1=C(OC(C)C(O)=O)C=CC(Cl)=C1 > InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) > MZHCENGPTKEIGP-UHFFFAOYSA-N > 20080429 > 440 > 1 $$$$ 11 10 0 0 0 0 0 0 0 0999 V2000 3.3245 -1.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -1.9911 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -3.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 -5.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 -5.9793 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -5.9793 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -1.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -0.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 40423 > 449 > 20449 > 93_TOXCST_v3a > C4H7Cl2O4P > 220.9757 > defined organic > parent > tested chemical > Dichlorvos > Dichlorvos > 62-73-7 > single chemical compound > 2,2-dichloroethenyl dimethyl phosphate > O=P(OC=C(Cl)Cl)(OC)OC > O=P(OC=C(Cl)Cl)(OC)OC > InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 > OEBRKCOSUFCWJD-UHFFFAOYSA-N > 20080429 > 449 > 1 $$$$ 22 23 0 0 0 0 0 0 0 0999 V2000 2.3054 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9902 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2091 -3.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3618 -3.3188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.3618 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2091 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6672 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 40424 > 12605 > 32605 > 94_TOXCST_v3a > C16H14Cl2O4 > 341.186 > defined organic > parent > tested chemical > Diclofop-methyl > Diclofop-methyl > 51338-27-3 > single chemical compound > methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate > ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2 > ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2 > InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3 > BACHBFVBHLGWSL-UHFFFAOYSA-N > 20080429 > 12605 > 1 of 3 > triplicate of 12605 $$$$ 22 23 0 0 0 0 0 0 0 0999 V2000 2.3054 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9902 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2091 -3.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3618 -3.3188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.3618 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2091 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6672 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 40764 > 12605 > 32605 > 95_TOXCST_v3a > C16H14Cl2O4 > 341.186 > defined organic > parent > tested chemical > Diclofop-methyl > Diclofop-methyl > 51338-27-3 > single chemical compound > methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate > ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2 > ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2 > InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3 > BACHBFVBHLGWSL-UHFFFAOYSA-N > 20080429 > 12605 > 2 of 3 > triplicate of 12605 $$$$ 22 23 0 0 0 0 0 0 0 0999 V2000 2.3054 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9902 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2091 -3.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3618 -3.3188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.3618 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2091 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6672 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 40765 > 12605 > 32605 > 96_TOXCST_v3a > C16H14Cl2O4 > 341.186 > defined organic > parent > tested chemical > Diclofop-methyl > Diclofop-methyl > 51338-27-3 > single chemical compound > methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate > ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2 > ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2 > InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3 > BACHBFVBHLGWSL-UHFFFAOYSA-N > 20080429 > 12605 > 3 of 3 > triplicate of 12605 $$$$ 25 27 0 0 0 0 0 0 0 0999 V2000 1.1500 -4.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 -4.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -3.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -5.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -5.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 -5.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 -3.5733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 -4.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 -5.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 -4.6617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 -3.3166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1426 -4.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 -5.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -6.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1181 -5.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -7.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2681 -6.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1181 -8.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2681 -7.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1181 -4.6617 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 -8.6457 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -1.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -1.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9863 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 25 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 40425 > 14528 > 34528 > 97_TOXCST_v3a > C13H10Cl2FN5O3S > 406.2196 > defined organic > parent > tested chemical > Diclosulam > Diclosulam > 145701-21-9 > single chemical compound > N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide > O=S(C2=NN1C(OCC)=NC(F)=CC1=N2)(NC3=C(Cl)C=CC=C3Cl)=O > O=S(C2=NN1C(OCC)=NC(F)=CC1=N2)(NC3=C(Cl)C=CC=C3Cl)=O > InChI=1S/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3 > QNXAVFXEJCPCJO-UHFFFAOYSA-N > 20080429 > 14528 > 1 $$$$ 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 -5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -3.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 -3.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -3.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -4.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -4.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6409 -5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -6.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -6.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 -5.2475 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -6.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 -6.5535 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -7.8673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.5535 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 40426 > 450 > 20450 > 98_TOXCST_v3a > C14H9Cl5O > 370.4857 > defined organic > parent > tested chemical > Dicofol > Dicofol > 115-32-2 > single chemical compound > 2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol > OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl > OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl > InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H > UOAMTSKGCBMZTC-UHFFFAOYSA-N > 20080429 > 450 > 1 $$$$ 16 15 0 0 0 0 0 0 0 0999 V2000 5.4474 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 -1.9873 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1584 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7363 -1.3308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6705 -3.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -3.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -2.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 -0.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 -3.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8719 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7363 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -4.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 M END > 40358 > 3914 > 23914 > 99_TOXCST_v3a > C8H16NO5P > 237.1901 > defined organic > parent > tested chemical > Dicrotophos > Dicrotophos > 141-66-2 > single chemical compound > stereochem > (1E)-3-(dimethylamino)-1-methyl-3-oxoprop-1-en-1-yl dimethyl phosphate > O=P(OC(/C)=C/C(=O)N(C)C)(OC)OC > O=P(OC(/C)=C/C(=O)N(C)C)(OC)OC > InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+ > VEENJGZXVHKXNB-VOTSOKGWSA-N > 20080429 > 3914 > 1 $$$$ 20 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -1.1473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3221 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -2.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9810 -1.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9810 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3079 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9763 -4.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3079 -5.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9810 -5.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 -4.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -4.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 -5.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 -3.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > 40361 > 5680 > 25680 > 100_TOXCST_v3a > C16H22O4 > 278.3435 > defined organic > parent > tested chemical > Mono(2-ethylhexyl) phthalate > Phthalic acid, mono-2-ethylhexyl ester > 4376-20-9 > single chemical compound > 2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid > CCCCC(CC)COC(=O)c1ccccc1C(O)=O > CCCCC(CC)COC(=O)c1ccccc1C(O)=O > InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18) > DJDSLBVSSOQSLW-UHFFFAOYSA-N > 20080429 > 5680 > 1 > metabolite of parent0 607 > changed to mono ester v2b $$$$ 28 28 0 0 0 0 0 0 0 0999 V2000 7.9814 -3.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9814 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3116 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9691 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3116 -8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9814 -8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9691 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2993 -4.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3116 -3.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9691 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2993 -2.2935 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.9721 -1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3023 -1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2900 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9721 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3023 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 -4.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -3.4555 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3179 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 M END > 40759 > 607 > 20607 > 101_TOXCST_v3a > C24H38O4 > 390.5561 > defined organic > parent > tested chemical > Di(2-ethylhexyl) phthalate > Diethylhexyl phthalate > 117-81-7 > single chemical compound > bis(2-ethylhexyl) phthalate > O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC > O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC > InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 > BJQHLKABXJIVAM-UHFFFAOYSA-N > 20080429 > 607 > 1 > parent0 of metabolite 5680 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 6.6497 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -1.1570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -3.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 40427 > 1995 > 21995 > 102_TOXCST_v3a > C12H17NO > 191.2695 > defined organic > parent > tested chemical > N,N-Diethyl-3-methyl-benzamide > Diethyltoluamide > 134-62-3 > single chemical compound > N,N-diethyl-3-methylbenzamide > CCN(CC)C(=O)C1=CC=CC(C)=C1 > CCN(CC)C(=O)C1=CC=CC(C)=C1 > InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 > MMOXZBCLCQITDF-UHFFFAOYSA-N > 20080429 > 1995 > 1 $$$$ 27 30 0 0 0 0 0 0 0 0999 V2000 4.1368 -7.9233 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3078 -7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 -6.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 -6.7961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 -8.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 -8.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4131 -7.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 -7.8796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 -5.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -7.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -5.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -6.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7770 -5.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 -9.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4131 -9.2476 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 -9.9917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4569 -5.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7770 -3.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7770 -1.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7770 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9261 -3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9261 -1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 -10.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 6 10 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 12 14 2 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 18 27 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 40428 > 12372 > 32372 > 103_TOXCST_v3a > C19H17Cl2N3O3 > 406.2626 > defined organic > parent > tested chemical > Difenoconazole > Difenoconazole > 119446-68-3 > single chemical compound > mixture of stereoisomers [(2S,4R)/(2R,4S)]/[2R,4R/2S,4S)] (cis/trans) approx. 0.7 to1.5; structure shown without stereochem > 1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole > ClC(C=C(OC4=CC=C(Cl)C=C4)C=C3)=C3C2(OC(C)CO2)CN1N=CN=C1 > ClC(C=C(OC4=CC=C(Cl)C=C4)C=C3)=C3C2(OC(C)CO2)CN1N=CN=C1 > InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 > BQYJATMQXGBDHF-UHFFFAOYSA-N > 20080429 > 12372 > 1 $$$$ 25 26 0 0 0 0 0 0 0 0999 V2000 5.8380 2.3608 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4394 2.3608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1323 4.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 3.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2615 3.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 1.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6463 1.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9038 5.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6480 3.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2125 5.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9824 3.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2646 4.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6688 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 3.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 5.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 3.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 5.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7265 1.3986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7265 2.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7265 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1379 1.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8308 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3408 1.3986 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 40429 > 4048 > 24048 > 104_TOXCST_v3a > C18H20N2O4S > 360.4274 > defined organic > complex methyl sulfate (CH3O4S) > tested chemical > Difenzoquat metilsulfate > Difenzoquat metilsulfate > 43222-48-6 > single chemical compound > ammonium; parent [49866-87-7] > 1,2-dimethyl-3,5-diphenyl-1H-pyrazol-2-ium methyl sulfate > C[N+]1=C(C2=CC=CC=C2)C=C(C3=CC=CC=C3)N1C.O=S([O-])(OC)=O > CN1[N+](C)=C(C3=CC=CC=C3)C=C1C2=CC=CC=C2 > InChI=1S/C17H17N2.CH4O4S/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1 > XQEMNBNCQVQXMO-UHFFFAOYSA-M > 20080429 > 23965 > 1 $$$$ 17 17 0 0 0 0 0 0 0 0999 V2000 2.2408 -4.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -5.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 -3.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -3.4311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6493 -3.8433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 -5.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5788 -3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 -3.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9205 -5.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5788 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 -6.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 -2.1278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6956 -1.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -0.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 -1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 40430 > 12376 > 32376 > 105_TOXCST_v3a > C12H18ClNO2S > 275.7948 > defined organic > parent > tested chemical > Dimethenamid > Dimethenamid > 87674-68-8 > single chemical compound > mixture of (R,S) isomers; structure shown without stereochem > 2-chloro-N-(2,4-dimethyl-3-thienyl)-N-(2-methoxy-1-methylethyl)acetamide > O=C(CCl)N(C(C)COC)C1=C(C)SC=C1C > O=C(CCl)N(C(C)COC)C1=C(C)SC=C1C > InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 > JLYFCTQDENRSOL-UHFFFAOYSA-N > 20080429 > 12376 > 1 $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 3.3242 -1.9909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -1.9909 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -3.3242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 -3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 -5.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -5.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 -5.9788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4467 -5.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 -1.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 40431 > 479 > 20479 > 106_TOXCST_v3a > C5H12NO3PS2 > 229.2574 > defined organic > parent > tested chemical > Dimethoate > Dimethoate > 60-51-5 > single chemical compound > O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate > S=P(SCC(=O)NC)(OC)OC > S=P(SCC(=O)NC)(OC)OC > InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) > MCWXGJITAZMZEV-UHFFFAOYSA-N > 20080429 > 479 > 1 $$$$ 27 29 0 0 0 0 0 0 0 0999 V2000 6.9067 -2.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1982 -0.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 -0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0471 -2.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0471 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -2.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -4.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -4.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -2.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 -2.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -5.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -6.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -6.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -7.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -7.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -8.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 -8.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 -9.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -9.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -10.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -2.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1982 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 27 1 0 0 0 0 3 5 1 0 0 0 0 4 27 1 0 0 0 0 6 7 1 0 0 0 0 6 26 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 40432 > 14545 > 34545 > 107_TOXCST_v3a > C21H22ClNO4 > 387.8567 > defined organic > parent > representative isomer in mixture > Dimethomorph > Dimethomorph > 110488-70-5 > mixture or formulation > mixture of Z,E isomers structure shown E, stereochem > 4-[(2E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholine > ClC2=CC=C(C=C2)/C(C3=CC(OC)=C(OC)C=C3)=C\C(N1CCOCC1)=O > ClC2=CC=C(C=C2)/C(C3=CC(OC)=C(OC)C=C3)=C\C(N1CCOCC1)=O > InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ > QNBTYORWCCMPQP-NBVRZTHBSA-N > 20080429 > 14545 > 1 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 2.6608 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -3.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -5.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -4.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -5.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -3.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -3.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 40433 > 2455 > 22455 > 108_TOXCST_v3a > C10H10O4 > 194.184 > defined organic > parent > tested chemical > Dimethyl phthalate > Dimethyl phthalate > 131-11-3 > single chemical compound > dimethyl phthalate > C1(=C(C(=O)OC)C=CC=C1)C(=O)OC > C1(=C(C(=O)OC)C=CC=C1)C(=O)OC > InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 > NIQCNGHVCWTJSM-UHFFFAOYSA-N > 20080429 > 2455 > 1 > parent0 of metabolite 20001 $$$$ 21 22 0 0 0 0 0 0 0 0999 V2000 2.0305 -3.4809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -4.5570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -2.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -2.3300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3686 -3.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 -2.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0261 -5.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0261 -3.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3548 -5.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3548 -3.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0285 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 -6.9244 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3572 -4.6131 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 -1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -1.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5195 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 40434 > 20363 > 40363 > 109_TOXCST_v3a > C15H17Cl2N3O > 326.221 > defined organic > parent > tested chemical > Diniconazole > Diniconazole > 83657-24-3 > single chemical compound > (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol > OC(C(C)(C)C)/C(N2N=CN=C2)=C\C1=C(Cl)C=C(Cl)C=C1 > OC(C(C)(C)C)/C(N2N=CN=C2)=C\C1=C(Cl)C=C(Cl)C=C1 > InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+ > FBOUIAKEJMZPQG-AWNIVKPZSA-N > 20080429 > 20363 > 1 > structure modified v2b $$$$ 13 14 0 0 0 0 0 0 0 0999 V2000 1.1539 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 -2.6602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7557 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7557 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 40436 > 1975 > 21975 > 110_TOXCST_v3a > C12H11N > 169.2224 > defined organic > parent > tested chemical > Diphenylamine > Diphenylamine > 122-39-4 > single chemical compound > N-phenylaniline > C1=CC=CC=C1NC2=CC=CC=C2 > C1=CC=CC=C1NC2=CC=CC=C2 > InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H > DMBHHRLKUKUOEG-UHFFFAOYSA-N > 20080429 > 1975 > 1 $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 2.0825 2.4321 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8780 2.4321 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7885 1.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 1.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 3.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 3.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 2.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2827 2.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9885 1.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2827 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 3.3615 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 5.8425 3.4245 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 8 11 2 0 0 0 0 9 14 2 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 40330 > 4075 > 24075 > 111_TOXCST_v3a > C12H12Br2N2 > 344.0451 > defined organic > salt 2Br > tested chemical > Diquat dibromide > Diquat dibromide > 85-00-7 > single chemical compound > ammonium; parent [2764-72-9] > 6,7-dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium dibromide > [N+]1(C=CC=C2)=C2C3=[N+](C=CC=C3)CC1.[Br-].[Br-] > [N+]1(C=CC=C2)=C2C3=[N+](C=CC=C3)CC1 > InChI=1S/C12H12N2.2BrH/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;;/h1-8H,9-10H2;2*1H/q+2;;/p-2 > ODPOAESBSUKMHD-UHFFFAOYSA-L > 20080429 > 14554 > 1 $$$$ 14 13 0 0 0 0 0 0 0 0999 V2000 1.1516 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -2.6576 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 -3.8093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -4.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 -4.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 -1.5060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 -3.3261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 -2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -3.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7502 -2.6576 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -3.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0535 -2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 40437 > 2018 > 22018 > 112_TOXCST_v3a > C8H19O2PS3 > 274.404 > defined organic > parent > tested chemical > Disulfoton > Disulfoton > 298-04-4 > single chemical compound > O,O-diethyl S-[2-(ethylthio)ethyl] dithiophosphate > CCOP(OCC)(=S)SCCSCC > CCOP(OCC)(=S)SCCSCC > InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3 > DOFZAZXDOSGAJZ-UHFFFAOYSA-N > 20080429 > 2018 > 1 $$$$ 25 25 0 0 0 0 0 0 0 0999 V2000 5.2621 -5.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 -5.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 -4.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 -3.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 -4.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 -3.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 -2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 -1.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 -2.1380 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 -4.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 -3.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 -5.5619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 -4.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8892 -5.5619 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8892 -3.2819 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 -2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 -1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 -6.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 -6.0353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 -7.3528 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 -7.8261 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8892 -1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M END > 40438 > 12379 > 32379 > 113_TOXCST_v3a > C15H16F5NO2S2 > 401.4151 > defined organic > parent > tested chemical > Dithiopyr > Dithiopyr > 97886-45-8 > single chemical compound > S3,S5-dimethyl 2-(difluoromethyl)-4-isobutyl-6-(trifluoromethyl)pyridine-3,5-dicarbothioate > O=C(SC)C1=C(C(F)F)N=C(C(F)(F)F)C(C(SC)=O)=C1CC(C)C > O=C(SC)C1=C(C(F)F)N=C(C(F)(F)F)C(C(SC)=O)=C1CC(C)C > InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3 > YUBJPYNSGLJZPQ-UHFFFAOYSA-N > 20080429 > 12379 > 1 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.6606 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 -2.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9106 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -0.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9106 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 40439 > 446 > 20446 > 114_TOXCST_v3a > C9H10Cl2N2O > 233.0945 > defined organic > parent > tested chemical > Diuron > Diuron > 330-54-1 > single chemical compound > 3-(3,4-dichlorophenyl)-1,1-dimethylurea > ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl > ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl > InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) > XMTQQYYKAHVGBJ-UHFFFAOYSA-N > 20080429 > 446 > 1 $$$$ 22 23 0 0 1 0 0 0 0 0999 V2000 10.0823 -1.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4944 -2.5412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1895 -2.2527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9258 -2.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 -2.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 -2.1978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9285 -3.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9368 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4834 -3.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -3.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6510 -3.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -4.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7471 -3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9752 -0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6702 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 -2.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7361 -3.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0219 -1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 4 9 1 0 0 0 0 4 12 2 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 1 0 0 0 7 11 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 M END > 40440 > 19336 > 39336 > 115_TOXCST_v3a > C19H26O3 > 302.4079 > defined organic > parent > tested chemical > S-Bioallethrin > S-Bioallethrin > 28434-00-6 > single chemical compound > stereochem > (1S)-2-methyl-4-oxo-3-prop-2-en-1-ylcyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate > O=[C@](O[C@@H](C2)C(C)=C(C2=O)CC=C)[C@H]1C(C)(C)[C@@H]1/C=C(C)/C > O=[C@](O[C@@H](C2)C(C)=C(C2=O)CC=C)[C@H]1C(C)(C)[C@@H]1/C=C(C)/C > InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1 > ZCVAOQKBXKSDMS-PVAVHDDUSA-N > 20080429 > 19336 > 1 $$$$ 77 83 0 0 1 0 0 0 0 0999 V2000 15.2843 -11.6177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2843 -12.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0895 -10.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4584 -12.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3049 -10.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0895 -13.5746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9566 -11.6177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6325 -11.6177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4584 -9.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9566 -12.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0277 -14.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7825 -10.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6325 -10.3406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7860 -12.2562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8948 -15.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6289 -11.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7860 -9.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7860 -13.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9190 -11.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8948 -16.7468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7825 -14.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4754 -10.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6325 -14.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7619 -17.3647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0071 -17.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2807 -11.5765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4754 -9.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7619 -18.6419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6083 -16.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6795 -16.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0071 -18.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9212 -10.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2807 -12.8948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5372 -18.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8742 -19.3422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5372 -17.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6083 -15.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1607 -19.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9212 -9.2694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4754 -13.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1684 -13.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8742 -20.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4754 -14.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0953 -8.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7882 -8.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0953 -7.2508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7882 -7.2508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9212 -6.6122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2488 -6.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 -6.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9212 -5.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3818 -7.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9305 -4.6553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1252 -5.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9305 -3.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2582 -4.6553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1252 -2.6366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2582 -3.2752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3911 -5.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1252 -1.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3911 -2.6366 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.5858 -4.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9566 -10.3406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1719 -16.4378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3705 -19.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6325 -12.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7860 -10.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7619 -1.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -1.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5935 -1.9775 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1535 -1.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -3.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 1 0 0 0 7 12 1 0 0 0 0 7 10 1 0 0 0 0 7 63 1 6 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 66 1 6 0 0 0 9 13 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 6 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 67 1 6 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 64 1 1 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 6 0 0 0 25 31 2 0 0 0 0 26 32 1 6 0 0 0 26 33 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 28 65 1 6 0 0 0 29 36 1 0 0 0 0 29 37 2 0 0 0 0 31 38 1 0 0 0 0 31 35 1 0 0 0 0 39 32 1 6 0 0 0 33 40 1 0 0 0 0 33 41 1 6 0 0 0 34 36 1 0 0 0 0 35 42 1 1 0 0 0 37 43 1 0 0 0 0 39 44 1 0 0 0 0 39 45 1 0 0 0 0 40 43 2 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 1 0 0 0 47 50 1 1 0 0 0 47 48 1 0 0 0 0 48 51 1 6 0 0 0 49 52 1 0 0 0 0 53 51 1 6 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 1 0 0 0 57 60 1 1 0 0 0 57 58 1 0 0 0 0 58 61 1 6 0 0 0 59 62 1 0 0 0 0 61 68 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 69 72 1 0 0 0 0 71 73 2 0 0 0 0 71 74 1 0 0 0 0 73 75 1 0 0 0 0 74 76 2 0 0 0 0 75 77 2 0 0 0 0 76 77 1 0 0 0 0 M END > 40441 > 14566 > 34566 > 116_TOXCST_v3a > C56H81NO15 > 1008.24 > defined organic > complex benzoate (C7H5O2) > representative component in mixture > Emamectin benzoate > Emamectin benzoate > 155569-91-8 > mixture or formulation > mixture of (4?R)-4?-deoxy-4?-(methylamino)avermectin B1a, B1b; structure shown B1a; stereochem; parent [119791-41-2, 137335-79-6]; ammonium; retired CASRN [137512-74-4] > (2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylammonio)-a-L-arabino-hexopyranosyl]-a-L-arabino-hexopyranoside benzoate > O=C([C@@](C=C6C)([H])[C@@]/4(O)[C@]([C@@H]6O)([H])OCC4=C/C=C/[C@@H]5C)O[C@@H](C3)C[C@@]2(O[C@@]([C@@]([H])(C)CC)([H])[C@@H](C)C=C2)O[C@]3([H])C/C=C(C)/[C@H]5O[C@H]1C[C@H](OC)[C@@H](O[C@H]7C[C@H](OC)[C@@H]([NH2+]C)[C@H](C)O7)[C@H](C)O1.O=C([O-])C8=CC=CC=C8 > O=C([C@@](C=C6C)([H])[C@@]/4(O)[C@]([C@@H]6O)([H])OCC4=C/C=C/[C@@H]5C)O[C@@H](C3)C[C@@]2(O[C@@]([C@@]([H])(C)CC)([H])[C@@H](C)C=C2)O[C@]3([H])C/C=C(C)/[C@H]5O[C@H]1C[C@H](OC)[C@@H](O[C@H]7C[C@H](OC)[C@@H](NC)[C@H](C)O7)[C@H](C)O1 > InChI=1S/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+;/m0./s1 > GCKZANITAMOIAR-XWVCPFKXSA-N > 20080429 > 15052 > 1 $$$$ 19 21 0 0 0 0 0 0 0 0999 V2000 1.8131 -4.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -3.4284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 -4.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 -2.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 -3.9393 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8157 -2.7114 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8515 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 -3.2059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5052 -1.9037 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9391 -3.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2111 -2.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4419 -4.5904 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2413 -2.1345 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 -4.0959 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3705 -1.3351 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 -0.1236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > 40442 > 560 > 20560 > 117_TOXCST_v3a > C9H6Cl6O3S > 406.9251 > defined organic > parent > tested chemical > Endosulfan > Endosulfan > 115-29-7 > single chemical compound > mixture of alpha- [959-98-8] and beta-endosulfan [33213-65-9]; structure shown without stereochem > 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide > O=S1OCC(C3(Cl)C(Cl)=C(Cl)C(Cl)2C(Cl)3Cl)C2CO1 > O=S1OCC(C3(Cl)C(Cl)=C(Cl)C(Cl)2C(Cl)3Cl)C2CO1 > InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2 > RDYMFSUJUZBWLH-UHFFFAOYSA-N > 20080429 > 560 > 1 $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 3.4563 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -2.6721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 -2.6721 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -3.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 -1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -4.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 -2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -5.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 M END > 40376 > 4091 > 24091 > 118_TOXCST_v3a > C9H19NOS > 189.3183 > defined organic > parent > tested chemical > S-Ethyl dipropylthiocarbamate > EPTC > 759-94-4 > single chemical compound > S-ethyl dipropylthiocarbamate > CCCN(CCC)C(=O)SCC > CCCN(CCC)C(=O)SCC > InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3 > GUVLYNGULCJVDO-UHFFFAOYSA-N > 20080429 > 4091 > 1 of 2 > duplicate of 4091 $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 3.4563 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -2.6721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 -2.6721 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -3.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 -1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -4.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 -2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -5.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 M END > 40761 > 4091 > 24091 > 119_TOXCST_v3a > C9H19NOS > 189.3183 > defined organic > parent > tested chemical > S-Ethyl dipropylthiocarbamate > EPTC > 759-94-4 > single chemical compound > S-ethyl dipropylthiocarbamate > CCCN(CCC)C(=O)SCC > CCCN(CCC)C(=O)SCC > InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3 > GUVLYNGULCJVDO-UHFFFAOYSA-N > 20080429 > 4091 > 2 of 2 > duplicate of 4091 $$$$ 30 32 0 0 1 0 0 0 0 0999 V2000 3.9890 -3.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 -3.3302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3182 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 -4.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 -4.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9895 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0364 -4.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2593 -4.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 -5.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3072 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 -3.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9900 -5.6541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.4380 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3077 -5.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3072 -6.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 -4.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 -6.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6124 -8.2296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2603 -4.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2962 -6.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9431 -3.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9790 -5.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2962 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8951 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9905 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2483 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2837 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9426 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 1 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 3 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M END > 40443 > 12667 > 32667 > 120_TOXCST_v3a > C25H22ClNO3 > 419.9001 > defined organic > parent > tested chemical > Esfenvalerate > Esfenvalerate > 66230-04-4 > single chemical compound > stereochem > (S)-cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate > O=C(O[C@H](C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)[C@@H]([C@H](C)C)C1=CC=C(Cl)C=C1 > O=C(O[C@H](C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)[C@@H]([C@H](C)C)C1=CC=C(Cl)C=C1 > InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1 > NYPJDWWKZLNGGM-RPWUZVMVSA-N > 20080429 > 12667 > 1 $$$$ 23 23 0 0 0 0 0 0 0 0999 V2000 4.6141 -4.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -2.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -0.8824 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7539 -4.8715 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7539 -2.2151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 -4.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -4.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -2.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -4.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -0.2206 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8936 -4.2097 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8936 -2.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 -0.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -6.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 -2.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 -3.7317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8475 -6.0572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1915 -2.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7374 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 4 11 1 0 0 0 0 4 14 2 0 0 0 0 5 12 1 0 0 0 0 5 15 2 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 13 16 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 40444 > 12386 > 32386 > 121_TOXCST_v3a > C13H14F3N3O4 > 333.2632 > defined organic > parent > tested chemical > Ethalfluralin > Ethalfluralin > 55283-68-6 > single chemical compound > N-ethyl-N-(2-methylprop-2-en-1-yl)-2,6-dinitro-4-(trifluoromethyl)aniline > [O-][N+](C1=CC(C(F)(F)F)=CC([N+]([O-])=O)=C1N(CC)CC(C)=C)=O > [O-][N+](C1=CC(C(F)(F)F)=CC([N+]([O-])=O)=C1N(CC)CC(C)=C)=O > InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3 > PTFJIKYUEPWBMS-UHFFFAOYSA-N > 20080429 > 12386 > 1 $$$$ 28 29 0 0 0 0 0 0 0 0999 V2000 1.9820 -4.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -3.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -5.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 -4.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -5.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -6.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 -6.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -8.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -8.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 -4.6205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 -5.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 -3.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3148 -3.4717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 -3.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3094 -2.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3094 -4.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 -5.7693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 -4.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 -3.4717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6423 -3.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2987 -4.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6423 -5.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2987 -2.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6423 -1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2987 -6.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6243 -6.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 40445 > 14573 > 34573 > 122_TOXCST_v3a > C15H18N6O6S > 410.405 > defined organic > parent > tested chemical > Ethametsulfuron-methyl > Ethametsulfuron methyl > 97780-06-8 > single chemical compound > methyl 2-[({[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoyl}amino)sulfonyl]benzoate > O=C(OC)C1=C(S(=O)(NC(NC2=NC(OCC)=NC(NC)=N2)=O)=O)C=CC=C1 > O=C(OC)C1=C(S(=O)(NC(NC2=NC(OCC)=NC(NC)=N2)=O)=O)C=CC=C1 > InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23) > ZINJLDJMHCUBIP-UHFFFAOYSA-N > 20080429 > 14573 > 1 $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 1.3378 -1.3239 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 -2.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 -1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -4.6452 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -3.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 6 7 1 0 0 0 0 M END > 40446 > 4085 > 24085 > 123_TOXCST_v3a > C2H6ClO3P > 144.494 > defined organic > parent > tested chemical > Ethephon > Ethephon > 16672-87-0 > single chemical compound > (2-chloroethyl)phosphonic acid > ClCCP(O)(=O)O > ClCCP(O)(=O)O > InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) > UDPGUMQDCGORJQ-UHFFFAOYSA-N > 20080429 > 4085 > 1 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 1.1476 -1.9721 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0415 -2.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0415 -0.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -1.3370 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7825 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -2.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 -0.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 -3.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 -2.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1361 -1.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8437 -3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5290 -3.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7935 -2.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1416 -2.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 40447 > 14580 > 34580 > 124_TOXCST_v3a > C13H18O5S > 286.344 > defined organic > parent > tested chemical > Ethofumesate > Ethofumesate > 26225-79-6 > single chemical compound > 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate > O=S(OC2=CC1=C(C=C2)OC(OCC)C(C)1C)(C)=O > O=S(OC2=CC1=C(C=C2)OC(OCC)C(C)1C)(C)=O > InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 > IRCMYGHHKLLGHV-UHFFFAOYSA-N > 20080429 > 14580 > 1 $$$$ 13 12 0 0 0 0 0 0 0 0999 V2000 3.9423 -2.3368 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 -0.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2697 -2.3050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 -2.3209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9662 -3.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9532 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -3.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 -4.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2965 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6518 -3.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1425 -5.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9483 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 40448 > 12611 > 32611 > 125_TOXCST_v3a > C8H19O2PS2 > 242.339 > defined organic > parent > tested chemical > Ethoprophos > Ethoprop > 13194-48-4 > single chemical compound > O-ethyl S,S-dipropyl dithiophosphate > O=P(SCCC)(OCC)SCCC > O=P(SCCC)(OCC)SCCC > InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 > VJYFKVYYMZPMAB-UHFFFAOYSA-N > 20080429 > 12611 > 1 $$$$ 6 6 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -1.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 40451 > 601 > 20601 > 126_TOXCST_v3a > C3H6N2S > 102.1581 > defined organic > parent > tested chemical > Ethylenethiourea > Ethylenethiourea > 96-45-7 > single chemical compound > imidazolidine-2-thione > S=C1NCCN1 > S=C1NCCN1 > InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) > PDQAZBWRQCGBEV-UHFFFAOYSA-N > 20080429 > 601 > 1 > ETU metabolite of parent0 794; metabolite of parent0 14695; metabolite of parent0 1465 $$$$ 26 28 0 0 0 0 0 0 0 0999 V2000 7.5255 -2.1223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6599 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6599 -3.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6474 -3.1102 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2938 -4.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8918 -1.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8918 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0505 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0505 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1970 -1.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1970 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7452 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.0505 -3.9884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 -3.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -4.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 -4.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 -1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -3.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 -3.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 -4.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 -5.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 -7.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 40452 > 14586 > 34586 > 127_TOXCST_v3a > C21H23F2NO2 > 359.4096 > defined organic > parent > tested chemical > Etoxazole > Etoxazole > 153233-91-1 > single chemical compound > 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole > FC2=C(C(F)=CC=C2)C1=NC(C3=C(OCC)C=C(C(C)(C)C)C=C3)CO1 > FC2=C(C(F)=CC=C2)C1=NC(C3=C(OCC)C=C(C(C)(C)C)C=C3)CO1 > InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 > IXSZQYVWNJNRAL-UHFFFAOYSA-N > 20080429 > 14586 > 1 $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 1.6761 -0.3891 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 -3.3447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2352 -3.3597 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 -2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 -1.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4826 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 -2.9107 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2197 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 40453 > 12547 > 32547 > 128_TOXCST_v3a > C5H5Cl3N2OS > 247.53 > defined organic > parent > tested chemical > Etridiazole > Etridiazole > 2593-15-9 > single chemical compound > 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole > ClC(Cl)(Cl)C1=NSC(OCC)=N1 > ClC(Cl)(Cl)C1=NSC(OCC)=N1 > InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3 > KQTVWCSONPJJPE-UHFFFAOYSA-N > 20080429 > 12547 > 1 $$$$ 28 31 0 0 0 0 0 0 0 0999 V2000 2.1660 -3.3598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 -2.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -3.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -1.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -2.6829 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0953 -1.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 -5.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 -3.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 -2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 -0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5227 -2.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5104 -0.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -2.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8241 -0.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9933 -0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1379 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9933 -2.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2947 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 -2.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3070 -1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -4.1475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -5.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 -6.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 -7.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -8.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END > 40454 > 14588 > 34588 > 129_TOXCST_v3a > C22H18N2O4 > 374.3893 > defined organic > parent > tested chemical > Famoxadone > Famoxadone > 131807-57-3 > single chemical compound > 3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione > O=C(OC(C2=CC=C(OC3=CC=CC=C3)C=C2)1C)N(NC4=CC=CC=C4)C1=O > O=C(OC(C2=CC=C(OC3=CC=CC=C3)C=C2)1C)N(NC4=CC=CC=C4)C1=O > InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3 > PCCSBWNGDMYFCW-UHFFFAOYSA-N > 20080429 > 14588 > 1 $$$$ 22 24 0 0 1 0 0 0 0 0999 V2000 6.0018 -3.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -4.1244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -4.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -2.7962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6523 -1.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3300 -3.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9991 -2.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3300 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3273 -2.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9991 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9864 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3273 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4253 -1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 -5.8021 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 -6.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 -2.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 -3.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 -1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 -3.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -1.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 14 1 0 0 0 0 5 17 1 1 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END > 40455 > 14590 > 34590 > 130_TOXCST_v3a > C17H17N3OS > 311.4014 > defined organic > parent > tested chemical > Fenamidone > Fenamidone > 161326-34-7 > single chemical compound > stereochem > (5S)-3-anilino-5-methyl-2-(methylthio)-5-phenyl-3,5-dihydro-4H-imidazol-4-one > O=C1N(NC2=CC=CC=C2)C(SC)=N[C@@]([C@@]3=CC=CC=C3)1C > O=C1N(NC2=CC=CC=C2)C(SC)=N[C@@]([C@@]3=CC=CC=C3)1C > InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1 > LMVPQMGRYSRMIW-KRWDZBQOSA-N > 20080429 > 14590 > 1 $$$$ 19 19 0 0 0 0 0 0 0 0999 V2000 3.3148 -3.3239 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.9889 -3.3239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -4.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -3.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 -7.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -6.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4773 -6.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4773 -5.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -5.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9375 -7.3381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 -4.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 -2.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 -8.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0818 -6.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 -1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > 40456 > 4102 > 24102 > 131_TOXCST_v3a > C13H22NO3PS > 303.3574 > defined organic > parent > tested chemical > Fenamiphos > Fenamiphos > 22224-92-6 > single chemical compound > ethyl 3-methyl-4-(methylthio)phenyl isopropylamidophosphate > Cc1cc(ccc1SC)OP(=O)(NC(C)C)OCC > Cc1cc(ccc1SC)OP(=O)(NC(C)C)OCC > InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) > ZCJPOPBZHLUFHF-UHFFFAOYSA-N > 20080429 > 4102 > 1 $$$$ 22 24 0 0 0 0 0 0 0 0999 V2000 4.0302 -2.3083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6620 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 -3.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 -1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -5.6591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 -5.6312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -6.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 -0.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 -4.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -4.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9767 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3159 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3159 -1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3077 -2.3083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 19 2 0 0 0 0 3 12 2 0 0 0 0 3 13 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 15 1 0 0 0 0 5 20 2 0 0 0 0 6 13 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 17 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > 40457 > 12390 > 32390 > 132_TOXCST_v3a > C17H12Cl2N2O > 331.196 > defined organic > parent > tested chemical > Fenarimol > Fenarimol > 60168-88-9 > single chemical compound > mixture of (R,S) isomers; structure shown without stereochem > (2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol > OC(C2=CN=CN=C2)(C3=CC=C(Cl)C=C3)C1=CC=CC=C1Cl > OC(C2=CN=CN=C2)(C3=CC=C(Cl)C=C3)C1=CC=CC=C1Cl > InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H > NHOWDZOIZKMVAI-UHFFFAOYSA-N > 20080429 > 12390 > 1 $$$$ 24 26 0 0 0 0 0 0 0 0999 V2000 6.8815 -8.4229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -7.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 -6.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8937 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 -6.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8937 -7.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 -3.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -3.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.6616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3860 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 -0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 -1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 -0.3538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -3.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -4.6494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.4412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 -6.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -6.7046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 -5.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 3 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 40458 > 12548 > 32548 > 133_TOXCST_v3a > C19H17ClN4 > 336.8181 > defined organic > parent > tested chemical > Fenbuconazole > Fenbuconazole > 114369-43-6 > single chemical compound > 4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile > ClC1=CC=C(CCC(C#N)(CN3N=CN=C3)C2=CC=CC=C2)C=C1 > ClC1=CC=C(CCC(C#N)(CN3N=CN=C3)C2=CC=CC=C2)C=C1 > InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 > RQDJADAKIFFEKQ-UHFFFAOYSA-N > 20080429 > 12548 > 1 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 2.7411 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 -2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -2.2876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 -2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0924 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7676 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 -4.6156 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7374 -4.6156 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0777 -2.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 M END > 40459 > 12549 > 32549 > 134_TOXCST_v3a > C14H17Cl2NO2 > 302.1963 > defined organic > parent > tested chemical > Fenhexamid > Fenhexamid > 126833-17-8 > single chemical compound > N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide > O=C(NC2=C(Cl)C(Cl)=C(O)C=C2)C1(C)CCCCC1 > O=C(NC2=C(Cl)C(Cl)=C(O)C=C2)C1(C)CCCCC1 > InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) > VDLGAVXLJYLFDH-UHFFFAOYSA-N > 20080429 > 12549 > 1 $$$$ 17 17 0 0 0 0 0 0 0 0999 V2000 7.5809 -4.4675 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 -3.3161 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -3.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -3.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -3.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -3.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -1.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -1.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -1.3264 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1514 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9804 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1514 -3.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 -2.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 -1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0599 -2.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2114 -3.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > 40460 > 12613 > 32613 > 135_TOXCST_v3a > C9H12NO5PS > 277.234 > defined organic > parent > tested chemical > Fenitrothion > Fenitrothion > 122-14-5 > single chemical compound > O,O-dimethyl O-(3-methyl-4-nitrophenyl) thiophosphate > S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C(C)=C1 > S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C(C)=C1 > InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3 > ZNOLGFHPUIJIMJ-UHFFFAOYSA-N > 20080429 > 12613 > 1 $$$$ 25 27 0 0 0 0 0 0 0 0999 V2000 9.5015 -8.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -7.0909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5012 -7.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -9.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8351 -8.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5015 -5.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -4.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 -4.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5015 -3.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8473 -3.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8473 -1.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -0.2565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5137 -1.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -2.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -2.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6543 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.4890 -9.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8226 -9.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 24 25 1 0 0 0 0 M END > 40461 > 12392 > 32392 > 136_TOXCST_v3a > C18H16ClNO5 > 361.7763 > defined organic > parent > tested chemical > Fenoxaprop-ethyl > Fenoxaprop-ethyl > 66441-23-4 > single chemical compound > mixture of (2R,S) isomers; structure shown without stereochem > ethyl 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate > O=C(OCC)C(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)O2)C=C1)C > O=C(OCC)C(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)O2)C=C1)C > InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3 > PQKBPHSEKWERTG-UHFFFAOYSA-N > 20080429 > 12392 > 1 of 2 > duplicate of 12392 $$$$ 25 27 0 0 0 0 0 0 0 0999 V2000 9.5015 -8.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -7.0909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5012 -7.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -9.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8351 -8.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5015 -5.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -4.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 -4.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5015 -3.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8473 -3.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8473 -1.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -0.2565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5137 -1.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -2.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -2.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6543 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.4890 -9.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8226 -9.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 24 25 1 0 0 0 0 M END > 40766 > 12392 > 32392 > 137_TOXCST_v3a > C18H16ClNO5 > 361.7763 > defined organic > parent > tested chemical > Fenoxaprop-ethyl > Fenoxaprop-ethyl > 66441-23-4 > single chemical compound > mixture of (2R,S) isomers; structure shown without stereochem > ethyl 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate > O=C(OCC)C(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)O2)C=C1)C > O=C(OCC)C(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)O2)C=C1)C > InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3 > PQKBPHSEKWERTG-UHFFFAOYSA-N > 20080429 > 12392 > 2 of 2 > duplicate of 12392 $$$$ 22 23 0 0 0 0 0 0 0 0999 V2000 12.6536 -1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6536 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8142 -1.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5092 -1.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3486 -1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2041 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 -1.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -3.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 -1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 -3.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 -3.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -3.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 -1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9748 -1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1193 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 40462 > 12393 > 32393 > 138_TOXCST_v3a > C17H19NO4 > 301.3371 > defined organic > parent > tested chemical > Fenoxycarb > Fenoxycarb > 72490-01-8 > single chemical compound > ethyl [2-(4-phenoxyphenoxy)ethyl]carbamate > O=C(NCCOC1=CC=C(OC2=CC=CC=C2)C=C1)OCC > O=C(OCC)NCCOC2=CC=C(C=C2)OC1=CC=CC=C1 > InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) > HJUFTIJOISQSKQ-UHFFFAOYSA-N > 20080429 > 12393 > 1 $$$$ 26 28 0 0 0 0 0 0 0 0999 V2000 1.3321 -5.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 -4.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 -5.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 -6.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9715 -5.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1252 -9.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1252 -7.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1252 -6.6366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2788 -5.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 -7.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 -4.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -2.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 -3.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 -3.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 -7.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 -1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -6.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 -5.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 -4.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 -0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7398 -2.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8935 -1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7398 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8935 -0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 6 7 3 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 19 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END > 40414 > 4002 > 24002 > 139_TOXCST_v3a > C22H23NO3 > 349.4229 > defined organic > parent > tested chemical > Fenpropathrin > Fenpropathrin > 39515-41-8 > single chemical compound > mixture of (R,S) isomers; structure shown without stereochem > cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropanecarboxylate > O=C(OC(C#N)c2cccc(Oc1ccccc1)c2)C3C(C)(C)C3(C)C > O=C(OC(C#N)c2cccc(Oc1ccccc1)c2)C3C(C)(C)C3(C)C > InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 > XQUXKZZNEFRCAW-UHFFFAOYSA-N > 20080429 > 4002 > 1 $$$$ 31 33 0 0 0 0 0 0 0 0999 V2000 0.3383 -4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 -4.9294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 -4.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 -5.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 -6.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 -6.2664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -7.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 -5.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -6.7497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7819 -6.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4424 -7.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 -7.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4560 -6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7769 -6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4374 -7.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7769 -9.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4560 -9.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7744 -7.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4510 -9.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4510 -6.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7719 -6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7719 -8.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7719 -5.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1090 -6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -3.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 -2.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -2.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 -0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 -0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 31 2 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > 40463 > 12550 > 32550 > 140_TOXCST_v3a > C24H27N3O4 > 421.4889 > defined organic > parent > representative isomer in mixture > Fenpyroximate (Z,E) > (Z,E)-Fenpyroximate > 111812-58-9 > mixture or formulation > stereochem > tert-butyl 4-[({[(1E)-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino}oxy)methyl]benzoate > O=C(OC(C)(C)C)C2=CC=C(C=C2)CO/N=C/C(C(C)=N1)=C(OC3=CC=CC=C3)N1C > O=C(OC(C)(C)C)C2=CC=C(C=C2)CO/N=C/C(C(C)=N1)=C(OC3=CC=CC=C3)N1C > InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+ > YYJNOYZRYGDPNH-MFKUBSTISA-N > 20080429 > 12550 > 1 > ChemicalName modified v2a; CASRN changed v2a; CASRN corrected v2b $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 7.5738 -3.4552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 -2.3035 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 -2.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -0.3041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 -1.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2139 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 40464 > 620 > 20620 > 141_TOXCST_v3a > C10H15O3PS2 > 278.3281 > defined organic > parent > tested chemical > Fenthion > Fenthion > 55-38-9 > single chemical compound > O,O-dimethyl O-[3-methyl-4-(methylthio)phenyl] thiophosphate > S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC > S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC > InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 > PNVJTZOFSHSLTO-UHFFFAOYSA-N > 20080429 > 620 > 1 $$$$ 20 22 0 0 0 0 0 0 0 0999 V2000 5.3258 -3.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -3.9924 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -5.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 -5.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 -7.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -7.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 -7.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 -5.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -3.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 -5.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -5.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -2.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 -2.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 -0.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 -0.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 40465 > 1409 > 21409 > 142_TOXCST_v3a > C18H16OSn > 367.029 > organometallic > tested chemical > Triphenyltin hydroxide > Fentin > 76-87-9 > single chemical compound > triphenylstannanol > O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > InChI=1S/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1 > BFWMWWXRWVJXSE-UHFFFAOYSA-M > 20080429 > 1 $$$$ 26 27 0 0 0 0 0 0 0 0999 V2000 4.4657 -2.3106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -3.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -1.2331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4653 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4653 -3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 -2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -4.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7873 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7873 -3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -4.6101 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -3.7548 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.3442 -0.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 -2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 -3.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 -0.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7980 -2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -5.0878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -6.4209 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7980 -0.9776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.1088 -2.3106 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7980 -3.6437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 9 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 3 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 M END > 40466 > 14609 > 34609 > 143_TOXCST_v3a > C12H4Cl2F6N4OS > 437.1478 > defined organic > parent > tested chemical > Fipronil > Fipronil > 120068-37-3 > single chemical compound > 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile > NC(N(N=C2C#N)C1=C(Cl)C=C(C(F)(F)F)C=C1Cl)=C2S(C(F)(F)F)=O > NC(N(N=C2C#N)C1=C(Cl)C=C(C(F)(F)F)C=C1Cl)=C2S(C(F)(F)F)=O > InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 > ZOCSXAVNDGMNBV-UHFFFAOYSA-N > 20080429 > 14609 > 1 $$$$ 27 28 0 0 0 0 0 0 0 0999 V2000 1.1687 -2.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -1.9788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2689 -4.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 -2.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4145 -4.0038 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.4145 -2.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2689 -5.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7974 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5092 -1.4812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 -3.8418 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3211 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2342 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9662 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1349 -4.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2342 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1002 -2.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1002 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9662 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5717 -4.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9662 -4.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 -4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -4.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 -4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 15 1 0 0 0 0 9 17 2 0 0 0 0 11 16 1 0 0 0 0 15 20 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 40573 > 14612 > 34612 > 144_TOXCST_v3a > C19H20F3NO4 > 383.3616 > defined organic > parent > tested chemical > Fluazifop-butyl > Fluazifop-butyl > 69806-50-4 > single chemical compound > butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate > O=C(OCCCC)C(C)OC(C=C2)=CC=C2OC1=NC=C(C=C1)C(F)(F)F > O=C(OCCCC)C(C)OC(C=C2)=CC=C2OC1=NC=C(C=C1)C(F)(F)F > InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 > VAIZTNZGPYBOGF-UHFFFAOYSA-N > 20080429 > 14612 > 1 > nonstereo form of 14855 > structure modified v2b $$$$ 27 28 0 0 1 0 0 0 0 0999 V2000 12.6849 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5234 -2.0097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5234 -3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6849 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8280 -2.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3802 -1.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2187 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2187 -3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -4.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 -3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7525 -4.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -4.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 -3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 -3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 -0.1844 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 -2.4890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6822 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.9896 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1327 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2758 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4374 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 1 0 0 0 2 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 40767 > 14855 > 34855 > 145_TOXCST_v3a > C19H20F3NO4 > 383.3616 > defined organic > parent > tested chemical > Fluazifop-P-butyl > Fluazifop-P-butyl > 79241-46-6 > single chemical compound > stereochem > butyl (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate > O=C(OCCCC)[C@H](OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1)C > O=C(OCCCC)[C@H](OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1)C > InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1 > VAIZTNZGPYBOGF-CYBMUJFWSA-N > 20080429 > 14855 > 1 > stereo form of 14612 $$$$ 29 30 0 0 0 0 0 0 0 0999 V2000 4.5339 -3.7480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -4.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 -2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -3.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 -1.8015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -0.4957 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5565 -2.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6930 -1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5565 -3.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8295 -2.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6930 -4.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8295 -3.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9539 -1.9586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6930 -0.6529 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5565 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8295 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -4.5702 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4321 -5.8759 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3923 -3.8931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9539 -4.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3010 -5.7067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.6068 -3.4337 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.0904 -5.2110 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -4.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 -3.2765 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 -5.5495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0538 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END > 40468 > 12551 > 32551 > 146_TOXCST_v3a > C13H4Cl2F6N4O4 > 465.0917 > defined organic > parent > tested chemical > Fluazinam > Fluazinam > 79622-59-6 > single chemical compound > 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine > ClC1=C(NC2=C([N+]([O-])=O)C(Cl)=C(C(F)(F)F)C=C2[N+]([O-])=O)N=CC(C(F)(F)F)=C1 > ClC1=C(NC2=C([N+]([O-])=O)C(Cl)=C(C(F)(F)F)C=C2[N+]([O-])=O)N=CC(C(F)(F)F)=C1 > InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) > UZCGKGPEKUCDTF-UHFFFAOYSA-N > 20080429 > 12551 > 1 $$$$ 18 20 0 0 0 0 0 0 0 0999 V2000 2.2912 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 -2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 -2.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 -0.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 -1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 -4.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 -4.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 -1.9897 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 -0.6572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 -4.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -6.0294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -3.9432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 3 0 0 0 0 M END > 40470 > 12398 > 32398 > 147_TOXCST_v3a > C12H6F2N2O2 > 248.185 > defined organic > parent > tested chemical > Fludioxonil > Fludioxonil > 131341-86-1 > single chemical compound > 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile > FC3(F)OC(C(O3)=CC=C2)=C2C1=CNC=C1C#N > FC3(F)OC(C(O3)=CC=C2)=C2C1=CNC=C1C#N > InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H > MUJOIMFVNIBMKC-UHFFFAOYSA-N > 20080429 > 12398 > 1 $$$$ 24 25 0 0 0 0 0 0 0 0999 V2000 9.3736 -1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2083 -2.6635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3736 -0.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5004 -2.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 -1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2083 -3.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5004 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6657 -1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9033 -2.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 -0.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 -4.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3736 -4.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6657 -0.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -1.9848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8054 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 -2.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 -3.9185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 -1.8824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -2.6507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -5.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -5.7752 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -6.0698 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.2130 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > 40471 > 12552 > 32552 > 148_TOXCST_v3a > C14H13F4N3O2S > 363.3305 > defined organic > parent > tested chemical > Flufenacet > Flufenacet > 142459-58-3 > single chemical compound > N-(4-fluorophenyl)-N-isopropyl-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide > O=C(COC2=NN=C(C(F)(F)F)S2)N(C(C)C)C1=CC=C(F)C=C1 > O=C(COC2=NN=C(C(F)(F)F)S2)N(C(C)C)C1=CC=C(F)C=C1 > InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 > IANUJLZYFUDJIH-UHFFFAOYSA-N > 20080429 > 12552 > 1 $$$$ 27 28 0 0 0 0 0 0 0 0999 V2000 5.3329 -4.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 -5.7577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 -3.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 -5.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 -3.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -4.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6439 -3.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3179 -4.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3107 -3.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6439 -5.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6661 -4.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3107 -5.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 -4.6150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6661 -6.9151 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -4.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -3.2818 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -5.9482 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3179 -2.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 -2.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3104 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6436 -1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3175 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6507 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -2.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -2.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 26 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 40472 > 14618 > 34618 > 149_TOXCST_v3a > C16H13ClF4N2O4 > 408.732 > defined organic > parent > tested chemical > Flufenpyr-ethyl > Flufenpyr-ethyl > 188489-07-8 > single chemical compound > ethyl {2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl]phenoxy}acetate > ClC1=CC(F)=C(N2N=CC(C(F)(F)F)=C(C)C2=O)C=C1OCC(OCC)=O > ClC1=CC(F)=C(N2N=CC(C(F)(F)F)=C(C)C2=O)C=C1OCC(OCC)=O > InChI=1S/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3 > DNUAYCRATWAJQE-UHFFFAOYSA-N > 20080429 > 14618 > 1 $$$$ 28 29 0 0 0 0 0 0 0 0999 V2000 2.6400 -4.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 -5.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 -5.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 -4.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -3.4635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -2.3128 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9568 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 -2.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 -4.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9650 -2.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9650 -4.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6419 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9568 -1.1620 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6337 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6481 -0.6882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9568 -5.7763 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6481 -5.7763 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6337 -6.9270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9506 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2818 -3.4635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9506 -2.1323 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9506 -4.7948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 -2.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 -1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -6.9270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 40473 > 12553 > 32553 > 150_TOXCST_v3a > C16H12ClF4N3O4 > 421.7308 > defined organic > parent > tested chemical > Flumetralin > Flumetralin > 62924-70-3 > single chemical compound > N-(2-chloro-6-fluorobenzyl)-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline > ClC1=C(CN(CC)C2=C([N+]([O-])=O)C=C(C(F)(F)F)C=C2[N+]([O-])=O)C(F)=CC=C1 > ClC1=C(CN(CC)C2=C([N+]([O-])=O)C=C(C(F)(F)F)C=C2[N+]([O-])=O)C(F)=CC=C1 > InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3 > PWNAWOCHVWERAR-UHFFFAOYSA-N > 20080429 > 12553 > 1 $$$$ 22 24 0 0 0 0 0 0 0 0999 V2000 3.4438 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -2.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -3.9887 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -2.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -3.9887 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -5.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 -3.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 -3.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 -2.8990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 -3.3102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9773 -2.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1287 -3.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1287 -4.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9773 -5.3148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 -4.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 -5.0578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2800 -5.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 40474 > 12615 > 32615 > 151_TOXCST_v3a > C12H9F2N5O2S > 325.294 > defined organic > parent > tested chemical > Flumetsulam > Flumetsulam > 98967-40-9 > single chemical compound > tautomers > N-(2,6-difluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide > FC1=CC=CC(F)=C1NS(=O)(C3=NN2C=CC(C)=NC2=N3)=O > FC1=CC=CC(F)=C1NS(=O)(C3=NN2C=CC(C)=NC2=N3)=O > InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3 > RXCPQSJAVKGONC-UHFFFAOYSA-N > 20080429 > 12615 > 1 $$$$ 29 31 0 0 0 0 0 0 0 0999 V2000 4.4691 -2.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -2.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5028 -3.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5028 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -4.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -1.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8962 -3.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8962 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -0.0502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -3.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -1.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5616 -2.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5616 -4.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9299 -2.4228 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.9299 -4.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6204 -5.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9887 -5.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9299 -7.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5536 -4.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9887 -4.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5536 -3.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9762 -2.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5536 -1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 9 2 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 40475 > 12554 > 32554 > 152_TOXCST_v3a > C21H23ClFNO5 > 423.8624 > defined organic > parent > tested chemical > Flumiclorac-pentyl > Flumiclorac-pentyl > 87546-18-7 > single chemical compound > pentyl [2-chloro-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)-4-fluorophenoxy]acetate > O=C(C3=C2CCCC3)N(C2=O)C1=CC(OCC(OCCCCC)=O)=C(Cl)C=C1F > O=C(C3=C2CCCC3)N(C2=O)C1=CC(OCC(OCCCCC)=O)=C(Cl)C=C1F > InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3 > IRECWLYBCAZIJM-UHFFFAOYSA-N > 20080429 > 12554 > 1 $$$$ 26 29 0 0 0 0 0 0 0 0999 V2000 5.6764 -8.0648 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3485 -6.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -5.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3485 -4.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6823 -4.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 -5.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6823 -6.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6675 -5.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3395 -4.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6675 -3.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3395 -2.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 -3.4431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6823 -2.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0057 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.7591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -4.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 -3.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -5.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -6.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -6.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 -8.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -7.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -4.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 40476 > 12555 > 32555 > 153_TOXCST_v3a > C19H15FN2O4 > 354.3318 > defined organic > parent > tested chemical > Flumioxazin > Flumioxazin > 103361-09-7 > single chemical compound > 2-(7-fluoro-3-oxo-4-prop-2-yn-1-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione > FC1=CC(OCC2=O)=C(N2CC#C)C=C1N3C(C4=C(CCCC4)C3=O)=O > FC1=CC(OCC2=O)=C(N2CC#C)C=C1N3C(C4=C(CCCC4)C3=O)=O > InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 > FOUWCSDKDDHKQP-UHFFFAOYSA-N > 20080429 > 12555 > 1 $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 2.3025 -0.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -2.6617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 -2.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0587 -2.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3956 -3.8129 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7218 -1.5104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2099 -3.3248 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -2.6617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -3.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > 40477 > 628 > 20628 > 154_TOXCST_v3a > C10H11F3N2O > 232.2023 > defined organic > parent > tested chemical > Fluometuron > Fluometuron > 2164-17-2 > single chemical compound > 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea > O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C > O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C > InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) > RZILCCPWPBTYDO-UHFFFAOYSA-N > 20080429 > 628 > 1 $$$$ 32 35 0 0 0 0 0 0 0 0999 V2000 6.6634 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9898 -5.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9898 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 -5.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -4.6131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -2.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6634 -2.3139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9815 -4.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6469 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9732 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9732 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6405 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6405 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9815 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6469 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9732 -5.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6449 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9712 -5.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9712 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6386 -5.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6386 -3.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9795 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6405 -5.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9815 -6.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > 40478 > 14625 > 34625 > 155_TOXCST_v3a > C21H16ClFN4O5 > 458.8269 > defined organic > parent > tested chemical > Fluoxastrobin > Fluoxastrobin > 361377-29-9 > single chemical compound > stereochem > (E)-(2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methanone O-methyloxime > ClC1=C(OC2=NC=NC(OC3=C(\C(C4=NOCCO4)=N/OC)C=CC=C3)=C2F)C=CC=C1 > ClC1=C(OC2=NC=NC(OC3=C(\C(C4=NOCCO4)=N/OC)C=CC=C3)=C2F)C=CC=C1 > InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ > UFEODZBUAFNAEU-NLRVBDNBSA-N > 20080429 > 14625 > 1 $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 3.4669 -1.9718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 -3.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -3.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 -3.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -1.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -3.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9257 -3.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3011 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -5.2933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0813 -3.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -3.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9257 -5.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 14 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 M END > 40479 > 14627 > 34627 > 156_TOXCST_v3a > C7H5Cl2FN2O3 > 255.0306 > defined organic > parent > tested chemical > Fluroxypyr > Fluroxypyr > 69377-81-7 > single chemical compound > [(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid > NC1=C(Cl)C(F)=NC(OCC(O)=O)=C1Cl > NC1=C(Cl)C(F)=NC(OCC(O)=O)=C1Cl > InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) > MEFQWPUMEMWTJP-UHFFFAOYSA-N > 20080429 > 14627 > 1 $$$$ 23 23 0 0 0 0 0 0 0 0999 V2000 3.4765 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 -3.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 -1.3421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 -4.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -3.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3421 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0101 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 -5.3361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -4.0101 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -1.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0850 -1.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2330 -1.3421 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.3972 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2330 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5453 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7095 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8576 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0218 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1699 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 40334 > 14303 > 34303 > 157_TOXCST_v3a > C15H21Cl2FN2O3 > 367.2432 > defined organic > parent > tested chemical > Fluroxypyr-meptyl > Fluroxypyr-meptyl > 81406-37-3 > single chemical compound > 1-methylheptyl [(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate > FC1=C(Cl)C(N)=C(Cl)C(OCC(OC(C)CCCCCC)=O)=N1 > FC1=C(Cl)C(N)=C(Cl)C(OCC(OC(C)CCCCCC)=O)=N1 > InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20) > OLZQTUCTGLHFTQ-UHFFFAOYSA-N > 20080429 > 14303 > 1 $$$$ 22 24 0 0 0 0 0 0 0 0999 V2000 7.3097 -2.1448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -3.2916 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 -0.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 -1.0067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6141 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -4.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 -5.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -2.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1582 -5.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -7.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1582 -6.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 -6.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -2.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -8.6053 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2916 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -1.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 19 2 0 0 0 0 M END > 40480 > 4235 > 24235 > 158_TOXCST_v3a > C16H15F2N3Si > 315.3927 > organometallic > tested chemical > Flusilazole > Flusilazole > 85509-19-9 > single chemical compound > 1-[[Bis(4-fluorophenyl)methylsilyl]methyl]-1H-1,2,4-triazole > C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3 > InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 > FQKUGOMFVDPBIZ-UHFFFAOYSA-N > 20080429 > 1 $$$$ 25 27 0 0 0 0 0 0 0 0999 V2000 11.8861 -1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0330 -2.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8861 -0.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7261 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 -1.9940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4193 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4193 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2854 -1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2854 -4.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1385 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1385 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 -4.6528 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -4.6528 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -1.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 -2.1113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -3.1018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 -2.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 -0.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 -3.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -4.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8377 -5.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0330 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 40481 > 12556 > 32556 > 159_TOXCST_v3a > C15H15ClFN3O3S2 > 403.8793 > defined organic > parent > tested chemical > Fluthiacet-methyl > Fluthiacet-methyl > 117337-19-6 > single chemical compound > methyl [(2-chloro-4-fluoro-5-{[(1Z)-3-oxotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene]amino}phenyl)thio]acetate > O=C(CSC1=C(Cl)C=C(F)C(/N=C(SC3=O)/N2N3CCCC2)=C1)OC > O=C(CSC1=C(Cl)C=C(F)C(/N=C(SC3=O)/N2N3CCCC2)=C1)OC > InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14- > ZCNQYNHDVRPZIH-JXAWBTAJSA-N > 20080429 > 12556 > 1 $$$$ 23 24 0 0 0 0 0 0 0 0999 V2000 2.2909 -5.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 -7.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -5.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 -5.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 -7.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -7.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -5.9803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -4.0022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -8.6669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -6.8176 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 -9.1453 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7779 -5.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7779 -3.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -5.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 -5.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 -4.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -1.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2005 -1.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 40482 > 4109 > 24109 > 160_TOXCST_v3a > C17H16F3NO2 > 323.3096 > defined organic > parent > tested chemical > Flutolanil > Flutolanil > 66332-96-5 > single chemical compound > N-(3-isopropoxyphenyl)-2-(trifluoromethyl)benzamide > CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F > CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F > InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) > PTCGDEVVHUXTMP-UHFFFAOYSA-N > 20080429 > 4109 > 1 $$$$ 16 17 0 0 0 0 0 0 0 0999 V2000 4.9479 -4.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 -3.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -1.8432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -2.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -3.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -4.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 -4.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 -2.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -1.1784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 -0.6874 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5541 -2.5080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -2.9914 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 40483 > 1385 > 21385 > 161_TOXCST_v3a > C9H4Cl3NO2S > 296.5576 > defined organic > parent > tested chemical > Folpet > Folpet > 133-07-3 > single chemical compound > 2-[(trichloromethyl)thio]-1H-isoindole-1,3(2H)-dione > O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl > O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl > InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H > HKIOYBQGHSTUDB-UHFFFAOYSA-N > 20080429 > 1385 > 1 $$$$ 31 32 0 0 0 0 0 0 0 0999 V2000 5.7606 -5.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7606 -4.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 -6.6469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -6.6469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2044 -6.6469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0522 -4.6465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0522 -5.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 -4.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 -5.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2044 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2044 -2.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5086 -6.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6607 -5.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -5.9759 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 -4.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7854 -7.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -5.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -5.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -1.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -7.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -7.9763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -9.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -7.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 7 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > 40536 > 14753 > 34753 > 162_TOXCST_v3a > C17H20N6O7S > 452.4417 > defined organic > parent > tested chemical > Foramsulfuron > Foramsulfuron > 173159-57-4 > single chemical compound > 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-formamido-N,N-dimethylbenzamide > O=C(NS(=O)(C2=C(C(N(C)C)=O)C=CC(NC=O)=C2)=O)NC1=NC(OC)=CC(OC)=N1 > O=C(NS(=O)(C2=C(C(N(C)C)=O)C=CC(NC=O)=C2)=O)NC1=NC(OC)=CC(OC)=N1 > InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) > PXDNXJSDGQBLKS-UHFFFAOYSA-N > 20080429 > 14753 > 1 $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 4.5978 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -1.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7496 -3.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 -3.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2141 -1.9902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2141 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9106 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 -3.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9106 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -3.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > 40484 > 14634 > 34634 > 163_TOXCST_v3a > C12H10ClN3O > 247.6803 > defined organic > parent > tested chemical > Forchlorfenuron > Forchlorfenuron > 68157-60-8 > single chemical compound > 1-(2-chloropyridin-4-yl)-3-phenylurea > O=C(NC2=CC=CC=C2)NC1=CC(Cl)=NC=C1 > O=C(NC2=CC=CC=C2)NC1=CC(Cl)=NC=C1 > InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) > GPXLRLUVLMHHIK-UHFFFAOYSA-N > 20080429 > 14634 > 1 $$$$ 17 16 0 0 0 0 0 0 0 0999 V2000 2.3156 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 -3.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 -5.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7735 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 -5.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7735 -5.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 -3.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0892 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0892 -5.3166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2314 -3.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3841 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2387 -6.2927 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 40485 > 12405 > 32405 > 164_TOXCST_v3a > C11H16ClN3O2 > 257.7166 > defined organic > complex HCl > tested chemical > Formetanate hydrochloride > Formetanate hydrochloride > 23422-53-9 > single chemical compound > parent [22259-30-9] > 3-{[(E)-(dimethylamino)methylidene]amino}phenyl methylcarbamate hydrochloride > O=C(NC)OC1=CC=CC(/N=C/N(C)C)=C1.Cl > O=C(NC)OC1=CC=CC(/N=C/N(C)C)=C1 > InChI=1S/C11H15N3O2.ClH/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3;/h4-8H,1-3H3,(H,12,15);1H/b13-8+; > MYPKGPZHHQEODQ-FNXZNAJJSA-N > 20081229 > 21990 > 1 > HCl added v3a $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 3.4289 -2.1235 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.0104 -0.8682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 -1.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8474 -3.3914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1548 -2.5233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -3.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5233 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 -3.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -0.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 -0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2457 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1527 -3.6662 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5525 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6656 -5.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0334 -2.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 40597 > 14930 > 34930 > 165_TOXCST_v3a > C9H18NO3PS2 > 283.3479 > defined organic > parent > tested chemical > Fosthiazate > Fosthiazate > 98886-44-3 > single chemical compound > mixture of (R,S) isomers; structure shown without stereochem > S-sec-butyl O-ethyl (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate > O=P(SC(C)CC)(N(CCS1)C1=O)OCC > O=P(SC(C)CC)(N(CCS1)C1=O)OCC > InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 > DUFVKSUJRWYZQP-UHFFFAOYSA-N > 20080429 > 14930 > 1 $$$$ 28 29 0 0 0 0 0 0 0 0999 V2000 3.8198 -4.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 -3.9902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 -4.6434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2704 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4348 -4.6434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2704 -2.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5992 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7494 -4.6434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5992 -2.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8996 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7494 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8996 -2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0498 -4.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7494 -0.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2000 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5992 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 -2.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 -2.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 -6.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 -5.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 -6.4468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -6.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 -5.3392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -2.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -1.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 2 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 17 2 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 23 2 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 40486 > 14650 > 34650 > 166_TOXCST_v3a > C13H15ClN6O7S > 434.8122 > defined organic > parent > tested chemical > Halosulfuron-methyl > Halosulfuron-methyl > 100784-20-1 > single chemical compound > methyl 3-chloro-5-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-pyrazole-4-carboxylate > O=C(NC2=NC(OC)=CC(OC)=N2)NS(C1=C(C(OC)=O)C(Cl)=NN1C)(=O)=O > O=C(NC2=NC(OC)=CC(OC)=N2)NS(C1=C(C(OC)=O)C(Cl)=NN1C)(=O)=O > InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22) > FMGZEUWROYGLAY-UHFFFAOYSA-N > 20080429 > 14650 > 1 $$$$ 20 21 0 0 0 0 0 0 0 0999 V2000 0.7901 -2.2536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -4.0044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -4.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -4.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 -4.0044 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5218 -5.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5218 -4.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -4.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8203 -4.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8203 -5.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -6.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -2.6756 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9785 -6.6620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 -2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5218 -1.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5218 -0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 -5.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 40487 > 14653 > 34653 > 167_TOXCST_v3a > C14H17Cl2N3O > 314.2103 > defined organic > parent > tested chemical > Hexaconazole > Hexaconazole > 79983-71-4 > single chemical compound > mixture of (2R,S) isomers; structure shown without stereochem > 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol > ClC1=CC(Cl)=CC=C1C(CCCC)(O)CN2C=NC=N2 > ClC1=CC(Cl)=CC=C1C(CCCC)(O)CN2C=NC=N2 > InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 > STMIIPIFODONDC-UHFFFAOYSA-N > 20080429 > 14653 > 1 $$$$ 18 19 0 0 0 0 0 0 0 0999 V2000 2.3179 -3.2986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 -1.3373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 -3.2986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 -1.3130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 -1.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -5.3004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 -3.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 -5.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -3.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -5.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1046 -3.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1046 -5.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 M END > 40488 > 4145 > 24145 > 168_TOXCST_v3a > C12H20N4O2 > 252.3128 > defined organic > parent > tested chemical > Hexazinone > Hexazinone > 51235-04-2 > single chemical compound > 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione > O=C2/N=C(\N(C)C(=O)N2C1CCCCC1)N(C)C > O=C2/N=C(\N(C)C(=O)N2C1CCCCC1)N(C)C > InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 > CAWXEEYDBZRFPE-UHFFFAOYSA-N > 20080429 > 4145 > 1 $$$$ 23 25 0 0 1 0 0 0 0 0999 V2000 6.3391 -3.9196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7504 -2.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5004 -4.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6858 -1.8509 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0084 -3.9196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5970 -2.6372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6497 -3.8470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0206 -2.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5004 -5.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8111 -4.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2341 -4.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.9603 -3.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8111 -5.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9603 -6.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0975 -4.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0975 -5.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 1 0 0 0 6 10 1 6 0 0 0 7 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END > 40489 > 4299 > 24299 > 169_TOXCST_v3a > C17H21ClN2O2S > 352.8788 > defined organic > parent > tested chemical > Hexythiazox > Hexythiazox > 78587-05-0 > single chemical compound > stereochem > (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide > C[C@H]2[C@@H](SC(=O)N2C(=O)NC1CCCCC1)c3ccc(Cl)cc3 > C[C@H]2[C@@H](SC(=O)N2C(=O)NC1CCCCC1)c3ccc(Cl)cc3 > InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1 > XGWIJUOSCAQSSV-XHDPSFHLSA-N > 20080429 > 4299 > 1 $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 3.4492 -3.9804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 -4.6357 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3179 -4.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 -5.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -5.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 -6.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 -2.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 -1.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -1.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 -3.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 -2.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 -1.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -0.6553 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1658 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 40304 > 14227 > 34227 > 170_TOXCST_v3a > C12H23NO3 > 229.3159 > defined organic > parent > tested chemical > Icaridin > Icaridin > 119515-38-7 > single chemical compound > mixture of (1R,S) and (2R,S) stereoisomers; structure shown without stereochem > sec-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate > O=C(OC(C)CC)N1C(CCO)CCCC1 > O=C(OC(C)CC)N1C(CCO)CCCC1 > InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 > QLHULAHOXSSASE-UHFFFAOYSA-N > 20080429 > 14227 > 1 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 5.7691 -2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -2.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 -4.6926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -4.9226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 -2.6867 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3187 -4.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0510 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 -0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 -4.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -6.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -5.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0510 -0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 -2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -4.0209 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -2.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2011 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -2.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 7 12 2 0 0 0 0 8 16 2 0 0 0 0 10 11 2 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 15 2 0 0 0 0 17 19 1 0 0 0 0 M END > 40490 > 4151 > 24151 > 171_TOXCST_v3a > C14H14Cl2N2O > 297.1798 > defined organic > parent > tested chemical > Imazalil > Imazalil > 35554-44-0 > single chemical compound > 1-[2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole > Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2 > Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2 > InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 > PZBPKYOVPCNPJY-UHFFFAOYSA-N > 20080429 > 4151 > 1 $$$$ 22 23 0 0 0 0 0 0 0 0999 V2000 4.6596 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9739 -5.8912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1174 -6.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 -7.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 -3.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 -7.2054 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9887 -4.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 -4.6137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9923 -3.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 -2.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 -9.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6448 -2.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 -2.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -3.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5731 -7.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6448 -4.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0308 -8.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3543 -8.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1153 -5.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 13 19 1 0 0 0 0 13 14 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 M END > 40491 > 14664 > 34664 > 172_TOXCST_v3a > C15H19N3O4 > 305.3291 > defined organic > parent > tested chemical > Imazamox > Imazamox > 114311-32-9 > single chemical compound > tautomers > 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid > O=C1NC(C2=NC=C(COC)C=C2C(O)=O)=NC(C)1C(C)C > O=C1NC(C2=NC=C(COC)C=C2C(O)=O)=NC(C)1C(C)C > InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) > NUPJIGQFXCQJBK-UHFFFAOYSA-N > 20080429 > 14664 > 1 $$$$ 20 21 0 0 0 0 0 0 0 0999 V2000 2.1020 -2.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -2.3861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 -4.1188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1472 -3.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -4.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4611 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1429 -3.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1356 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4611 -4.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -3.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1356 -4.6206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4685 -3.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1356 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 -1.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 -2.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -4.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 -5.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -5.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 40323 > 14270 > 34270 > 173_TOXCST_v3a > C14H17N3O3 > 275.3031 > defined organic > parent > tested chemical > Imazapic > Imazapic > 104098-48-8 > single chemical compound > mixture of (R,S) isomers; structure shown without stereochem; tautomers > 2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylnicotinic acid > O=C(O)C1=CC(C)=CN=C1C2=NC(C(C(C)C)(C)N2)=O > O=C(O)C1=CC(C)=CN=C1C2=NC(C(C(C)C)(C)N2)=O > InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20) > PVSGXWMWNRGTKE-UHFFFAOYSA-N > 20080429 > 14270 > 1 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 3.9871 -2.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7702 -1.8749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7702 -4.0345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 -3.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 -2.2941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6580 -2.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 -4.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -5.2528 0.0000 C 0 0 0 0 0 0 0 0 0