From 354aaa649e9eeed5d81793e09d9714b45063c147 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Wed, 8 Feb 2012 13:14:11 +0100 Subject: toxbank-investigation compatible version --- test/data/CPDBAS_v5c_1547_29Apr2008part.sdf | 13553 ++++++++++++++++++++++++++ 1 file changed, 13553 insertions(+) create mode 100644 test/data/CPDBAS_v5c_1547_29Apr2008part.sdf (limited to 'test/data/CPDBAS_v5c_1547_29Apr2008part.sdf') diff --git a/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf b/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf new file mode 100644 index 0000000..d7eb740 --- /dev/null +++ b/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf @@ -0,0 +1,13553 @@ + + + + 14 16 0 0 0 0 0 0 0 0 1 V2000 + 7.3615 -3.7543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2131 -3.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2131 -1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0573 -1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9089 -1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9089 -3.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0573 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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 1 0 0 0 0 + 9 10 2 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 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 2 0 0 0 0 +M END +> +20019 + +> +19 + +> +20019 + +> +20_CPDBAS_v5c + +> +C15H13NO + +> +223.2698 + +> +defined organic + +> +parent + +> +tested chemical + +> +4-Acetylaminofluorene + +> +28322-02-3 + +> +single chemical compound + +> +N-9H-fluoren-4-ylacetamide + +> +C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O + +> +C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O + +> +InChI=1/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)/f/h16H + +> +PHPWISAFHNEMSR-WYUMXYHSCU + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +active + +> +0 + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +http://potency.berkeley.edu/chempages/4-ACETYLAMINOFLUORENE.html + +$$$$ + + + + 14 14 0 0 0 0 0 0 0 0 1 V2000 + 5.7595 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7595 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6224 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6224 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4853 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4853 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9335 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0891 -0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0891 -1.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3112 -2.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1556 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1556 -0.6564 0.0000 O 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 7 1 0 0 0 0 + 2 4 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 + 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 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 +M END +> +20020 + +> +20 + +> 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+ 3.4651 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3100 -3.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4651 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4651 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4651 -5.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6148 -1.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.9854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1710 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6148 -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 1 1 0 0 0 + 1 9 1 0 0 0 0 + 2 5 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 10 1 0 0 0 0 + 8 9 1 0 0 0 0 +M END +> +20021 + +> +21 + +> +20021 + +> +22_CPDBAS_v5c + +> +C5H9NO3S + +> +163.1949 + +> +defined organic + +> +parent + +> +tested chemical + +> +N-acetylcysteine + +> +616-91-1 + +> +single chemical compound + +> +stereochem + +> +N-acetyl-L-cysteine + +> +CC(=O)N[C@@H](CS)C(=O)O + +> +CC(=O)N[C@@H](CS)C(=O)O + +> 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0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 +M CHG 2 22 1 24 -1 +M END +> +20022 + +> +22 + +> +20022 + +> +23_CPDBAS_v5c + +> +C14H7ClF3NO5 + +> +361.6573 + +> +defined organic + +> +parent + +> +tested chemical + +> +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=1/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)/f/h20H + +> +NUFNQYOELLVIPL-UYBDAZJACV + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +mouse + +> +141 + +> +0.389871848293951 + +> +33 + +> +TD50 is harmonic mean of more than one positive test + +> +liver; stomach + +> +liver; stomach + +> +active + +> +active + +> +active + +> +multisite active; multisex active + +> +http://potency.berkeley.edu/chempages/ACIFLUORFEN.html + +$$$$ + + + + 4 3 0 0 0 0 0 0 0 0 1 V2000 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4575 -0.6638 0.0000 O 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 + 3 4 2 0 0 0 0 +M END +> +20023 + +> +23 + +> +20023 + +> +24_CPDBAS_v5c + +> +C3H4O + +> +56.0633 + +> +defined organic + +> +parent + +> +tested chemical + +> +Acrolein + +> +107-02-8 + +> +single chemical compound + +> +acrylaldehyde + +> +C=CC=O + +> +C=CC=O + +> +InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2 + +> +HGINCPLSRVDWNT-UHFFFAOYAQ + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +active + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive; multispecies inactive + +> +http://potency.berkeley.edu/chempages/ACROLEIN.html + 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0 0 0 0 0 + 1.1520 -2.6588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6080 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 9 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 2 0 0 0 0 + 7 8 2 0 0 0 0 +M END +> +20049 + +> +49 + +> +20049 + +> +50_CPDBAS_v5c + +> +C4H7N3O2 + +> +129.1182 + +> +defined organic + +> +parent + +> +tested chemical + +> +1-Allyl-1-nitrosourea + +> +760-56-5 + +> +single chemical compound + +> +1-nitroso-1-prop-2-en-1-ylurea + +> +NC(=O)N(CC=C)N=O + +> +NC(=O)N(CC=C)N=O + +> +InChI=1/C4H7N3O2/c1-2-3-7(6-9)4(5)8/h2H,1,3H2,(H2,5,8)/f/h5H2 + +> +WBBDVRPSJSJSPC-GLFQYTTQCA + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +0.341 + +> +2.64099096796579E-03 + +> +52 + +> +TD50 is harmonic mean of more than one positive test + +> +large intestine; lung; stomach + +> +mammary gland; stomach; uterus + +> +active + +> +active + +> +active + +> +multisite active; multisex active + +> +http://potency.berkeley.edu/chempages/1-ALLYL-1-NITROSOUREA.html + +$$$$ + + + + 7 5 0 0 0 0 0 0 0 0 1 V2000 + 0.0000 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1521 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3042 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4563 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6084 -0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5945 -1.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9263 -1.9954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 +M END +> +20050 + +> +50 + +> +20050 + +> +51_CPDBAS_v5c + +> +C3H9ClN2 + +> +108.5705 + +> +defined organic + +> +complex HCl + +> +tested chemical + +> +Allylhydrazine.HCl + +> +52207-83-7 + +> +single chemical compound + +> +parent [7422-78-8] + +> +prop-2-en-1-ylhydrazine hydrochloride + +> +C=CCNN.HCl + +> +C=CCNN + +> +InChI=1/C3H8N2.ClH/c1-2-3-5-4;/h2,5H,1,3-4H2;1H + +> +PWGPATVPEGLIAN-UHFFFAOYAO + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +mouse + +> +34.2 + +> +0.315002694101989 + +> +34 + +> +TD50 is harmonic mean of more than one positive test + +> +lung + +> +lung; vascular system + +> +active + +> +active + +> +active + +> +multisite active; multisex active + +> +http://potency.berkeley.edu/chempages/ALLYLHYDRAZINE.HCl.html + +$$$$ + + + + 12 8 0 0 0 0 0 0 0 0 2 V2000 + 5.3200 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3200 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3200 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9900 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 6.6500 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 1.3300 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3300 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3300 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 2.6600 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 3.3250 -3.9900 0.0000 Al 0 1 0 0 0 0 0 0 0 0 0 0 + 1.9950 -3.9900 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 +M CHG 6 4 -1 5 -1 9 -1 10 -1 11 3 12 1 +M END +> +20051 + +> +51 + +> +39234 + +> +52_CPDBAS_v5c + +> +AlKO8S2 + +> +258.18674 + +> +inorganic + +> +tested chemical + +> +Aluminum potassium sulfate + +> +10043-67-1 + +> +single chemical compound + +> +aluminum potassium sulfate + +> +O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+] + +> +InChI=1/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4/fAl.K.2O4S/q2m;2*-2 + +> +GRLPQNLYRHEGIJ-MHPHYJPNCZ + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive; multispecies inactive + +> +http://potency.berkeley.edu/chempages/ALUMINUM%20POTASSIUM%20SULFATE.html + +$$$$ + + + + 19 21 0 0 0 0 0 0 0 0 1 V2000 + 3.4588 -5.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4588 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6036 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7566 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9095 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9095 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7566 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6036 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4588 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4588 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3059 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3059 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1529 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.3298 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 + 1.1529 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7566 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0624 -3.9909 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7566 -5.3212 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 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 + 4 19 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 18 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 17 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 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 + 15 16 2 0 0 0 0 +M END +> +20052 + +> +52 + +> +39235 + +> +53_CPDBAS_v5c + +> +C14H7Br2NO2 + +> +381.0189 + +> +defined organic + +> +parent + +> +tested chemical + +> +1-Amino-2,4-dibromoanthraquinone + +> +81-49-2 + +> +single chemical compound + +> +1-amino-2,4-dibromo-9,10-anthraquinone + +> +O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N + +> +O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N + +> +InChI=1/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2 + +> +ZINRVIQBCHAZMM-UHFFFAOYAC + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +active + +> +46 + +> +0.120728919221592 + +> +35 + +> +TD50 is harmonic mean of more than one positive test + +> +kidney; large intestine; liver; urinary bladder + +> +kidney; large intestine; liver; urinary bladder + +> +active + +> +477 + +> +1.25190640149347 + +> +27 + +> +TD50 is harmonic mean of more than one positive test + +> +liver; lung; stomach + +> +liver; lung; stomach + +> +active + +> +active + +> +active + +> +multisite active; multisex active; multispecies active + +> +TR 383 + +> +http://potency.berkeley.edu/chempages/1-AMINO-2,4-DIBROMOANTHRAQUINONE.html + +$$$$ + + + + 14 14 0 0 0 0 0 0 0 0 1 V2000 + 5.9919 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3210 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9919 -2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3210 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9977 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3268 -2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9977 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9942 -2.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3326 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9942 -4.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3245 -2.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9861 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3187 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 +M END +> +20053 + +> +53 + +> +20053 + +> +54_CPDBAS_v5c + +> +C10H14N2O2 + +> +194.2304 + +> +defined organic + +> +parent + +> +tested chemical + +> +3-Amino-4-ethoxyacetanilide + +> +17026-81-2 + +> +single chemical compound + +> +N-[3-amino-4-(ethyloxy)phenyl]acetamide + +> +NC1=C(C=CC(=C1)NC(=O)C)OCC + +> +NC1=C(C=CC(=C1)NC(=O)C)OCC + +> +InChI=1/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)/f/h12H + +> +XTXFAVHDQCHWCS-XWKXFZRBCV + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +active + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +2070 + +> +10.6574460022736 + +> +17 + +> +thyroid gland + +> +no positive results + +> +active + +> +active + +> +TR 112 + +> +http://potency.berkeley.edu/chempages/3-AMINO-4-ETHOXYACETANILIDE.html + +$$$$ + + + + 18 19 0 0 0 0 0 0 0 0 1 V2000 + 3.6099 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1990 -6.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0854 -5.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4149 -5.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9548 -4.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2763 -4.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0579 -5.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5180 -6.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1965 -6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9637 -3.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8114 -3.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6591 -3.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6591 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8114 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9637 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8114 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3296 -3.8195 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 + 3 4 1 0 0 0 0 + 3 11 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 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 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 + 14 16 1 0 0 0 0 + 17 18 1 0 0 0 0 +M END +> +20054 + +> +54 + +> +20054 + +> +55_CPDBAS_v5c + +> +C14H15ClN2 + +> +246.7353 + +> +defined organic + +> +complex HCl + +> +tested chemical + +> +3-Amino-9-ethylcarbazole.HCl + +> +6109-97-3 + +> +single chemical compound + +> +parent [132-32-1] + +> +9-ethyl-9H-carbazol-3-amine hydrochloride + +> +CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl + +> +CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N) + +> +InChI=1/C14H14N2.ClH/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16;/h3-9H,2,15H2,1H3;1H + +> +UUYSTZWIFZYHRM-UHFFFAOYAB + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +active + +> +57.2 + +> +0.231827387487725 + +> +32 + +> +TD50 is harmonic mean of more than one positive test + +> +ear Zymbals gland; liver; skin + +> +ear Zymbals gland; liver; uterus + +> +active + +> +38.6 + +> +0.156442957290667 + +> +37 + +> +TD50 is harmonic mean of more than one positive test + +> +liver + +> +liver + +> +active + +> +active + +> +active + +> +multisite active; multisex active; multispecies active + +> +TR 93 + +> +http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE.HCl.html + +$$$$ + + + + 16 18 0 0 0 0 0 0 0 0 1 V2000 + 2.8854 -1.7137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0066 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1011 -2.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6584 -3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9547 -3.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0066 -5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0312 -4.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3168 -1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6738 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6738 -5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2469 -3.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3934 -2.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3235 -4.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6145 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3475 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 15 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 9 1 0 0 0 0 + 3 5 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 10 2 0 0 0 0 + 7 11 2 0 0 0 0 + 8 13 2 0 0 0 0 + 9 12 2 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 + 15 16 1 0 0 0 0 +M END +> +20055 + +> +55 + +> +20055 + +> +56_CPDBAS_v5c + +> +C14H15N2 + +> +210.2744 + +> +defined organic + +> +parent + +> +representative component in mixture + +> +3-Amino-9-ethylcarbazole mixture + +> +NOCAS + +> +mixture or formulation + +> +mixture, structure shown 3-Amino-9-ethylcarbazole [132-32-1] + +> +9-ethyl-9H-carbazol-3-amine + +> +CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N) + +> +CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N) + +> +InChI=1/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3 + +> +OXEUETBFKVCRNP-UHFFFAOYAV + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +active + +> +26.4 + +> +50 + +> +TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active + +> +ear Zymbals gland; liver; skin + +> +ear Zymbals gland + +> +active + +> +38 + +> +50 + +> +TD50 is harmonic mean of more than one positive test + +> +liver + +> +liver + +> +active + +> +active + +> +active + +> +multisite active; multisex active; multispecies active + +> +TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture + +> +TR 93 + +> +http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE%20MIXTURE.html + +$$$$ + + + + 20 21 0 0 0 0 0 0 0 0 1 V2000 + 14.3944 -3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1277 -2.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8542 -1.6410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1345 -3.8289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8822 -3.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8026 -4.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7230 -3.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4563 -3.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4775 -2.9365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2108 -3.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2176 -2.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9509 -2.8789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9720 -1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6621 -2.2599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.1084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8925 -0.1152 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0 0 0 + 4.4535 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1184 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4480 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1129 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4480 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1184 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4426 -1.1475 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + 9.1074 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 9.1074 -2.3042 0.0000 O 0 0 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 3 2 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 + 7 8 2 0 0 0 0 + 7 12 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 + 10 13 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 +M CHG 2 13 1 14 -1 +M END +> +20065 + +> +65 + +> +39238 + +> +66_CPDBAS_v5c + +> +C9H7N3O2S + +> +221.2332 + +> +defined organic + +> +parent + +> +tested chemical + +> +2-Amino-4-(p-nitrophenyl)thiazole + +> +2104-09-8 + +> +single chemical compound + +> 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0 0 0 + 2 3 1 0 0 0 0 + 2 9 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 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 +M CHG 2 2 1 9 -1 +M END +> +20066 + +> +66 + +> +20066 + +> +67_CPDBAS_v5c + +> +C3H3N3O2S + +> +145.1398 + +> +defined organic + +> +parent + +> +tested chemical + +> +2-Amino-5-nitrothiazole + +> +121-66-4 + +> +single chemical compound + +> +5-nitro-1,3-thiazol-2-amine + +> +O=[N+](C1=CN=C(S1)N)[O-] + +> +O=[N+](C1=CN=C(S1)N)[O-] + +> +InChI=1/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)/f/h4H2 + +> +MIHADVKEHAFNPG-LGEMBHMGCP + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +active + +> +44.6 + +> +0.307289937012453 + +> +31 + +> +no positive results; NTP assigned level of evidence positive + +> +kidney; lung; mammary gland + +> +active + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +active + +> +active + +> +multisite active + +> +TargetSites_Rat_Male modified v3a + +> +TR 53; final call in CPDB differs due to additional data; NTP-assigned level of evidence of carcinogenicity is "positive" in male rat; noting that "these experiments were particularly difficult to evaluate". + +> +http://potency.berkeley.edu/chempages/2-AMINO-5-NITROTHIAZOLE.html + +$$$$ + + + + 16 16 0 0 0 0 0 0 0 0 1 V2000 + 3.1225 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3401 -3.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0740 -3.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.7911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0740 -1.6786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3401 -1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7526 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4526 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1212 -1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4513 -1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1128 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4513 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1212 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5493 -5.2563 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6944 -5.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3970 -5.9178 0.0000 O 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 8 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 13 2 0 0 0 0 + 9 10 2 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 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 +M END +> +20067 + +> +67 + +> +20067 + +> +68_CPDBAS_v5c + +> +C9H10MgN2O4 + +> +234.494 + +> +defined organic + +> +complex Mg(OH)2 + +> +tested chemical + +> +2-Amino-5-phenyl-2-oxazolin-4-one + Mg(OH)2 + +> +18968-99-5 + +> +single chemical compound + +> +parent [2152-34-3] + +> +2-amino-5-phenyl-1,3-oxazol-4(5H)-one - dihydroxymagnesium (1:1) + +> +NC1=NC(C(C2=CC=CC=C2)O1)=O.O[Mg]O + +> +NC1=NC(C(C2=CC=CC=C2)O1)=O + +> 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0 0 0 0 0 0 + 5.9861 -4.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9861 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3236 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9861 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3190 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9814 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3190 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.4560 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 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 17 1 0 0 0 0 + 6 7 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 + 9 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 + 15 16 2 0 0 0 0 +M END +> +20068 + +> +68 + +> +20068 + +> +69_CPDBAS_v5c + +> +C14H9NO2 + +> +223.2268 + +> +defined organic + +> +parent + +> +tested chemical + +> +2-Aminoanthraquinone + +> +117-79-3 + +> +single chemical compound + +> +2-amino-9,10-anthraquinone + +> 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0.0000 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6683 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9896 -2.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6579 -3.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9844 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6527 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9793 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6475 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9793 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6527 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9741 -3.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6475 -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 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 + 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 + 12 17 1 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 +> +20069 + +> +69 + +> +20069 + +> +70_CPDBAS_v5c + +> +C14H15N3 + +> +225.289 + +> 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0 0 0 0 0 0 0 0 0 0 0 0 + 5.6264 -3.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3011 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4583 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 1.1505 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9710 -1.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7932 -6.6506 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + 1.4631 -6.6506 0.0000 N 0 3 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 10 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 2 0 0 0 0 +M CHG 4 4 -1 11 -1 14 1 15 1 +M END +> +20079 + +> +79 + +> +20079 + +> +80_CPDBAS_v5c + +> +C6H14N2O7 + +> +226.1858 + +> +defined organic + +> +complex 2NH4 + +> +tested chemical + +> +Ammonium citrate + +> +3012-65-5 + +> +single chemical compound + +> +parent [77-92-9] + +> +diammonium 2-(carboxymethyl)-2-hydroxybutanedioate + +> +C(CC([O-])=O)(CC(O)=O)(C([O-])=O)O.[N+].[N+] + +> +C(CC(O)=O)(CC(O)=O)(C(O)=O)O + +> 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positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive + +> +http://potency.berkeley.edu/chempages/AMMONIUM%20HYDROXIDE.html + +$$$$ + + + + 16 16 0 0 0 0 0 0 0 0 1 V2000 + 3.1752 -3.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3269 -3.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3269 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4787 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4787 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6305 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6305 -3.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7823 -3.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4787 -3.9923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0195 -2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1635 -1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8560 -1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3969 -2.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8756 -0.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5604 -0.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 1 V2000 + 1.3247 -4.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3247 -3.3214 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6591 -3.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3247 -1.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1331 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9837 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9837 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1331 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2922 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2922 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4415 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5908 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5908 -0.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7402 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1331 -6.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9837 -5.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9837 -4.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1331 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2922 -4.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2922 -5.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4415 -6.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5908 -5.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5908 -4.6461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7402 -6.6428 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 4 1 0 0 0 0 + 2 5 2 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 + 11 12 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 + 16 17 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 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 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 25 1 0 0 0 0 +M END +> +20082 + +> +82 + +> +20082 + +> +83_CPDBAS_v5c + +> +C18H28N2O4S + +> +368.4909 + +> +defined organic + +> +complex bis H2SO4 + +> +tested chemical + +> +dl-Amphetamine sulfate + +> +60-13-9 + +> +single chemical compound + +> +racemic mixture of L- [51-62-7] and D- [51-63-8], parent [300-62-9], structure shown without stereochem + +> +1-phenylpropan-2-amine sulfate (2:1) + +> +O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C + +> +C1=CC=CC=C1CC(N)C + +> +InChI=1/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/f/h;;1-2H + +> +PYHRZPFZZDCOPH-IPLSSONACD + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive; multispecies inactive + +> +TR 387 + +> +http://potency.berkeley.edu/chempages/dl-AMPHETAMINE%20SULFATE.html + +$$$$ + + + + 29 28 0 0 1 0 0 0 0 0 1 V2000 + 7.0899 -2.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4012 -3.9801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4012 -2.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0899 -3.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6776 -4.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4667 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6776 -2.2627 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4244 -1.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0783 -1.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7439 -2.6573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6038 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6038 -4.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0837 -5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3834 -5.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1902 -6.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1384 -4.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2976 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2976 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1372 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1372 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4463 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4463 -3.9801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6067 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6067 -0.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0232 -7.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9727 -7.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7132 -7.1712 0.0000 O 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 9 1 6 0 0 0 + 1 10 1 1 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 6 0 0 0 + 4 16 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 13 1 6 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 10 25 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 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 1 6 0 0 0 + 23 25 1 0 0 0 0 + 25 26 2 0 0 0 0 +M END +> +20083 + +> +83 + +> +20083 + +> +84_CPDBAS_v5c + +> +C16H25N3O7S + +> +403.4506 + +> +defined organic + +> +complex 3H2O + +> +tested chemical + +> +Ampicillin trihydrate + +> +7177-48-2 + +> +single chemical compound + +> +stereochem; parent [69-53-4] + +> +(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate + +> +[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O + +> +[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O + +> +InChI=1/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1/f/h18,22H;;; + +> +RXDALBZNGVATNY-FQLIROBNDT + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive; multispecies inactive + +> +structure modified v5b + +> +TR 318 + +> +http://potency.berkeley.edu/chempages/AMPICILLIN%20TRIHYDRATE.html + +$$$$ + + + + 11 10 0 0 0 0 0 0 0 0 1 V2000 + 1.1536 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3071 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3071 -2.0006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4607 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6062 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7598 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9133 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0669 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1536 -2.6621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4607 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 2 0 0 0 0 +M END +> +20084 + +> +84 + +> +20084 + +> +85_CPDBAS_v5c + +> +C6H13N3O2 + +> +159.1876 + +> +defined organic + +> +parent + +> +tested chemical + +> +1-Amyl-1-nitrosourea + +> +10589-74-9 + +> +single chemical compound + +> +1-nitroso-1-pentylurea + +> +O=C(N(CCCCC)N=O)N + +> +O=C(N(CCCCC)N=O)N + +> +InChI=1/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)/f/h7H2 + +> +YYTNAQDGJQPZFU-IAUQMDSZCI + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +0.555 + +> +3.48645246237772E-03 + +> +51 + +> +TD50 is harmonic mean of more than one positive test + +> +hematopoietic system; lung; stomach + +> +hematopoietic system; lung; mammary gland; stomach; uterus + +> +active + +> +active + +> +active + +> +multisite active; multisex active + +> +TD50_Rat modified v5a + +> +http://potency.berkeley.edu/chempages/1-AMYL-1-NITROSOUREA.html + +$$$$ + + + + 0 0 0 0 0 0 0 0 0 0 1 V2000 +M END +> +20085 + +> +20085 + +> +86_CPDBAS_v5c + +> +no structure + +> +no structure + +> +Amylopectin sulfate + +> +9047-13-6 + +> +macromolecule + +> +non-linear polymer of glucose (Merck - amylopectic) + +> +InChI=1// + +> +MOSFIJXAXDLOML-UHFFFAOYAM + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +283 + +> +50 + +> +TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active + +> +large intestine + +> +active + +> +active + +> +TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture + +> +http://potency.berkeley.edu/chempages/AMYLOPECTIN%20SULFATE.html + +$$$$ + + + + 11 11 0 0 0 0 0 0 0 0 1 V2000 + 0.6773 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6640 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9921 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6561 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9842 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6482 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9842 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6561 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9763 -2.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6403 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 11 1 0 0 0 0 +M END +> +20086 + +> +86 + +> +20086 + +> +87_CPDBAS_v5c + +> +C10H12O + +> +148.2017 + +> +defined organic + +> +parent + +> +representative isomer in mixture + +> +Anethole + +> +104-46-1 + +> +mixture or formulation + +> +mixture of Z [25679-28-1], E [4180-23-8] isomers, structure shown Z, stereochem + +> +1-(methyloxy)-4-[(1Z)-prop-1-en-1-yl]benzene + +> +CC=CC1=CC=C(C=C1)OC + +> +CC=CC1=CC=C(C=C1)OC + +> +InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3- + +> +RUVINXPYWBROJD-ARJAWSKDBC + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +mouse + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +http://potency.berkeley.edu/chempages/ANETHOLE.html + +$$$$ + 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.6649 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 + 2.3006 -0.6649 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 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 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 + 15 16 2 0 0 0 0 +M END +> +20095 + +> +95 + +> +20095 + +> +96_CPDBAS_v5c + +> +C14H8O2 + +> +208.2121 + +> +defined organic + +> +parent + +> +tested chemical + +> +9,10-Anthraquinone + +> +84-65-1 + +> +single chemical compound + +> +9,10-anthraquinone + +> +O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3 + +> +O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3 + +> +InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H + +> +RZVHIXYEVGDQDX-UHFFFAOYAA + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +mouse + +> +active + +> +0 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0 0 0 0 0 0 0 + 4.7414 -3.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3379 -5.2123 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3175 -4.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3018 -5.9816 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.7100 -7.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3898 -5.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9973 -7.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9598 -3.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2472 -3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5987 -4.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6868 -4.4588 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 8.5250 -5.1966 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4574 -5.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8656 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5612 -5.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1530 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1107 -2.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6738 -2.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 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 1 0 0 0 0 + 12 31 2 0 0 0 0 + 13 20 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 33 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 21 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 29 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 32 2 0 0 0 0 + 25 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 30 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 31 1 0 0 0 0 + 30 31 1 0 0 0 0 +M CHG 4 1 1 2 1 19 -1 26 -1 +M END +> +20096 + +> +96 + +> +39240 + +> +97_CPDBAS_v5c + +> +C8H10K2O15Sb2 + +> +667.8726 + +> +organometallic + +> +tested chemical + +> +Antimony potassium tartrate + +> +28300-74-5 + +> +single chemical compound + +> +dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1~4,7~]tetradecane-3,9-dicarboxylate trihydrate + +> +[K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O + +> +InChI=1/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/f2C4H2O6.2K.3H2O.2Sb/q2*-4;2m;;;;2m/rC8H6O12Sb2.2K.3H2O/c9-5(10)1-3-7(13)19-22(17-3)16-2(6(11)12)4-8(14)20-21(15-1)18-4;;;;;/h1-4H,(H,9,10)(H,11,12);;;3*1H2/q;2*+1;;;/p-2/fC8H4O12Sb2.2K.3H2O/q-2;2m;;; + +> +WBTCZEPSIIFINA-DYFLWLNICK + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +mouse + +> +inactive + +> +0 + +> +no positive results + +> +inactive + +> +inactive + +> +http://potency.berkeley.edu/chempages/ANTIMONY%20POTASSIUM%20TARTRATE.html + +$$$$ + + + + 21 21 0 0 0 0 0 0 0 0 1 V2000 + 8.0682 -5.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0682 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9285 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7737 -3.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6190 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4642 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3095 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3095 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4642 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6190 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1547 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8146 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4949 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2230 -3.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3777 -3.8092 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3777 -5.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5325 -3.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6872 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8420 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9967 -3.8092 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 15 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 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 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 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 +M END +> +20097 + +> +97 + +> +20097 + +> +98_CPDBAS_v5c + +> +C15H23ClO4S + +> +334.8587 + +> +defined organic + +> +parent + +> +tested chemical + +> +Aramite + +> +140-57-8 + +> +single chemical compound + +> +2-chloroethyl 2-{[4-(1,1-dimethylethyl)phenyl]oxy}-1-methylethyl sulfite + +> +CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl + +> +CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl + +> +InChI=1/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3 + +> +YKFRAOGHWKADFJ-UHFFFAOYAL + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +96.7 + +> +0.288778520611828 + +> +31 + +> +TD50 is harmonic mean of more than one positive test + +> +liver + +> +active + +> +158 + +> +0.471840809272687 + +> +32 + +> +liver + +> +no positive results + +> +active + +> +active + +> +active + +> +multispecies active + +> +http://potency.berkeley.edu/chempages/ARAMITE.html + +$$$$ + + + + 13 12 0 0 0 0 0 0 0 0 1 V2000 + 4.6515 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3171 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6482 -1.1556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3137 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6482 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3171 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3137 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3278 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6622 -3.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3278 -4.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6622 -1.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3311 -2.3477 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 6 2 0 0 0 0 + 1 8 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 2 0 0 0 0 + 9 10 1 0 0 0 0 + 12 13 1 0 0 0 0 +M END +> +20098 + +> +98 + +> +20098 + +> +99_CPDBAS_v5c + +> +C8H14ClNO2 + +> +191.6571 + +> +defined organic + +> +complex HCl + +> +tested chemical + +> +Arecoline.HCl + +> +61-94-9 + +> +single chemical compound + +> +parent [63-75-2] + +> +methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride + +> +O=C(OC)C1=CCCN(C)C1.[H]Cl + +> +O=C(OC)C1=CCCN(C)C1 + +> +InChI=1/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H + +> +LQSWCSYIDIBGRR-UHFFFAOYAO + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +mouse + +> +39.5 + +> +0.206097243462413 + +> +36 + +> +TD50 is harmonic mean of more than one positive test + +> +lung; stomach; vascular system + +> +lung; vascular system + +> +active + +> +active + +> +active + +> +multisite active; multisex active + +> +http://potency.berkeley.edu/chempages/ARECOLINE.HCl.html + +$$$$ + + + + 26 28 0 0 0 0 0 0 0 0 2 V2000 + 4.6012 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9551 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4264 -7.5675 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + 4.6012 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6530 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9032 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5493 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9551 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9032 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0069 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6530 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0069 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3564 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1244 -7.5675 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 2.2516 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0725 -8.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3089 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8416 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7147 -5.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5258 -6.2361 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 6.5493 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4975 -5.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8416 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4975 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7897 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.4949 0.0000 Na 0 3 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 9 2 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 8 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 12 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 21 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 11 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 19 2 0 0 0 0 + 12 20 1 0 0 0 0 + 13 17 1 0 0 0 0 + 15 17 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 24 2 0 0 0 0 + 21 23 2 0 0 0 0 + 22 25 1 0 0 0 0 + 23 24 1 0 0 0 0 +M CHG 4 3 1 14 -1 20 -1 26 1 +M END +> +20099 + +> +99 + +> +20099 + +> +100_CPDBAS_v5c + +> +C17H10NNaO7 + +> +363.2536 + +> +defined organic + +> +salt Na + +> +representative component in mixture + +> +Aristolochic acid, sodium salt (77% AA I, 21% AA II) + +> +10190-99-5 + +> +mixture or formulation + +> +structure shown AA I, parent [313-67-7]; AA II 6-Nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, sodium salt, AA II parent [475-80-9] + +> +sodium 8-(methyloxy)-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylate + +> +[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+] + +> +[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O + +> +InChI=1/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1/fC17H10NO7.Na/q-1;m + +> +BQVOPWJSBBMGBR-KEMNOBITCY + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +active + +> +0.0141 + +> +50 + +> +TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active + +> +stomach + +> +stomach + +> +active + +> +active + +> +active + +> +multisex active + +> +kidney and urinary bladder were additional target sites but experiments too short to meet the inclusion rules of the CPDB; Rat added v2a; Mutagenicity_SAL_CPDB added v3a; TD50_Rat_mmol conversion from mg value not provided due to substance being a mixture + +> +http://potency.berkeley.edu/chempages/ARISTOLOCHIC%20ACID,%20SODIUM%20SALT%20(77%25%20AA%20I,%2021%25%20AA%20I.html + +$$$$ -- cgit v1.2.3