Category

This is a category compound table for model Rat toxicity prediction with Predictive Clustering Trees.

IndexImageSMILESInChInameadrenal-gland-weight-increasedbody-weight-decreasedbone-marrowbrainclinchem-hepatotoxclinchem-nephrotoxcnsfemale-reproductive-organhaematology-anaemiahaematology-cellular-hemostasishaematology-plasmatic-hemostasishaematopoiesisintestinekidneykidney-weight-increasedliverliver-weight-increasedmale-accessory-glandmale-reproductive-organmale-reproductive-organ-spermmale-reproductive-organ-weight-decreasedmale-reproductive-organ-weight-increasedrbcspleenthymusthymus-weight-decreasedthyroid-glandwbc
2c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N(C)[N+](=O)[O-]InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3Tetrylmissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactiveactivemissingactivemissingmissingmissingmissingmissingactiveactivemissingmissingmissingmissing
12c1(ccccc1Cl)[N+](=O)[O-]InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H1-Chloro-2-nitrobenzenemissingmissingmissingmissingmissingmissingmissingmissingactivemissingmissingactivemissingactiveactiveactiveactivemissingmissingmissingmissingmissingactiveactivemissingmissingmissingmissing
25c1(c(c(ccc1)[N+](=O)[O-])C)[N+](=O)[O-]InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H32,6-Dinitrotoluenemissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingactivemissingmissingmissingactivemissingmissingactiveactivemissingmissinginactivemissingmissingmissingmissingmissing
43[O-][N+](c2ccc(Nc1ccccc1)cc2)=OInChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H4-Nitrodiphenylaminemissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactivemissingmissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
14993-04-0641missingmissingmissingmissingmissingmissingactivemissingactivemissingmissingmissingactivemissingmissingactivemissingmissingmissingmissingmissingmissingmissingactivemissingmissingmissingmissing
187[O-][N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])=OInChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13Tetranitromethanemissingactivemissingmissingmissingmissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
198c1c(cccc1[N+](=O)[O-])ClInChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4Hm-Chloronitrobenzenemissingactivemissingmissingmissingmissingmissingactiveactivemissingmissingactivemissingactivemissingactiveactivemissingactiveactiveactivemissingactiveactivemissingmissingmissingmissing
206[O-][N+](c1cc(Cl)ccc1N)=OInChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H24-Chloro-2-nitroanilinemissinginactivemissingactiveinactivemissingmissingmissinginactivemissingmissingmissingmissingmissinginactivemissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactive
39800-04-1216missingactivemissingactivemissingactiveactiveactivemissingactiveactivemissingmissingmissingactiveactiveactivemissingactiveactiveactivemissingactiveactivemissingmissingmissingactive
525c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C)[N+](=O)[O-]InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H32,4,6-Trinitrotoluenemissingactivemissinginactivemissingmissingmissingmissingactivemissingmissingmissingmissingmissingmissingactiveactivemissingactiveactiveactivemissingactiveactivemissingmissingmissingmissing
539[O-][N+](c1ccc2ccc3cccc4ccc1c2c34)=OInChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H1-Nitropyrenemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
57500-06-1402missingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
635[N+](c1ccc(Cl)c(c1)Cl)(=O)[O-]InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H1,2-Dichloro-4-nitrobenzenemissingmissingmissingmissingmissingactiveactivemissingmissingmissingmissingactivemissingmissingmissingmissingactivemissingmissingmissingmissingmissingactiveactivemissingmissingmissingmissing
636c1([N+](=O)[O-])ccc(Cl)cc1InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H1-Chloro-4-nitrobenzenemissingmissingactivemissingactivemissingmissingmissingmissingmissingmissingactivemissingactiveactiveactiveactivemissingmissingmissingactivemissingactiveactivemissingmissingmissingactive
692CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H32,4-Dinitromethylanilinemissingactivemissingmissingmissingactiveactivemissingmissingmissingmissingactiveactivemissingmissingmissingactivemissingactiveactiveactivemissingmissingactiveactiveactivemissingmissing
73200-06-1444missingmissingmissingmissingmissingmissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing