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
1Nc1ccc(C)cc1CInChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H32,4-Xylidinemissingactivemissingmissingmissingmissingactivemissingactivemissingmissingmissingmissingmissingmissingactiveactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
36O=C=Nc1ccccc1InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5HPhenyl isocyanatemissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactivemissingmissingmissingmissingactivemissingactiveactivemissingactivemissingmissing
42O=C(CC(C)=O)Nc1ccccc1InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)Acetoacetanilidemissinginactivemissingmissingmissingmissingactivemissingactivemissingmissingactivemissingactiveactiveactiveinactivemissingmissingmissingmissingmissingmissingactivemissingmissingmissingactive
7494-04-0687missingmissingmissingmissingactivemissingmissingmissingactivemissingmissingmissingmissingactivemissingactiveactivemissingmissingmissingmissingmissingactivemissingmissingmissingmissingmissing
239CN(c1ccccc1)CInChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3N,N-Dimethylanilinemissinginactiveactivemissingmissingmissinginactivemissingmissingmissingmissingactivemissingactivemissingactivemissingmissingmissingmissingmissingmissingmissingactivemissingmissingmissingmissing
502Cc1c(c(C)ccc1)NInChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H32,6-Xylidinemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissinginactivemissingmissingmissingmissingactive
623COc1c(cccc1)NInChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3o-Anisidinemissinginactivemissingmissingmissinginactiveinactivemissingactivemissingmissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactivemissingmissingmissingmissingmissing
625CCN(c1ccccc1)CCInChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3N,N-Diethylanilinemissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingactivemissingactivemissingactivemissingmissingmissingmissingmissingmissingactiveactivemissingmissingmissingmissing
669c1(ccc(N)cc1)OCCInChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3p-Ethoxyanilineinactiveactivemissingmissingmissingmissingmissingmissingmissingmissingmissingactivemissingmissingmissingactivemissingmissingmissingmissingmissingmissingactiveactivemissinginactivemissingactive