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
40Fc1ccccc1InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5HFluorobenzenemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactiveactiveinactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
205N#Cc1ccccc1InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5HBenzonitrilemissinginactivemissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingactiveactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
227c1ccccc1C=OInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6HBenzaldehydemissinginactivemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
243CC(c1ccccc1)OInChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3alpha-Methylbenzyl alcoholmissinginactivemissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingactivemissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissing
244o1ccc2ccccc12InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6HBenzofuranmissinginactivemissingmissingmissingmissingactivemissingmissingmissingmissingmissingmissinginactivemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
505c1ccccc1InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6HBenzenemissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactive
508CC(c1ccccc1)CInChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3Cumeneinactivemissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissinginactiveinactivemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactive
509Clc1ccccc1InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5HChlorobenzenemissinginactiveinactivemissingmissingmissingmissingmissinginactivemissingmissingmissingmissinginactiveinactiveinactiveinactivemissingmissingmissingmissingmissingmissingactiveinactivemissingmissingmissing
515C=Cc1ccccc1InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2Styrenemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
531CC(c1ccccc1)=CInChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3(alpha)-Methylstyrenemissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissinginactivemissinginactivemissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissing
537CCc1ccccc1InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3Ethylbenzenemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
599c1(ccccc1)C(=O)OInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)Benzoic acidmissinginactivemissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingactivemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing