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
35CN(Cc1ccccc1)CInChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3Dimethylbenzylaminemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
17094-05-0242missingmissingmissingmissingmissinginactiveactivemissinginactivemissingmissingmissingmissingactiveinactiveinactiveinactivemissingmissingmissingmissingmissingactiveinactivemissingmissingmissinginactive
201Cl.CNCC(c(ccc(c1O)O)c1)OInChI=1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H1-Epinephrine Hydrochlorideactiveactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
217OC(c1cnccc1)=OInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)Nicotinic acidmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
32201-05-0405missingmissingmissingmissingmissingactivemissingmissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactiveactivemissingmissingmissingmissing
47499-07-0184missingmissingmissingmissingmissinginactiveactivemissingmissingmissingmissingmissingmissingmissinginactiveactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactive
521c1cc(C#N)c(C#N)cc1InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4Ho-Phthalodinitrilemissingactivemissingmissingmissingmissingactivemissingmissingmissingmissingmissingmissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
522c1ccc(C#N)cc1C#NInChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4Hm-Phthalodinitrileinactiveactivemissingmissingmissingmissingactivemissingmissingmissingmissingmissingmissingactiveactiveactiveactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
523N#Cc1ccc(C#N)cc1InChI=1S/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4Hp-Phthalodinitrilemissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactivemissingactiveactivemissingmissingmissingmissingmissingmissingmissingmissingmissingactivemissing
543Clc1ccccc1C=C(C#N)C#NInChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5Ho-Chlorobenzalmalonitrilemissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactivemissingmissing
58000-06-1445missingmissinginactivemissingmissingmissinginactivemissingmissingmissinginactivemissingmissingmissingmissingmissinginactivemissinginactivemissingmissingmissingmissinginactivemissinginactivemissinginactive
596[Cl-].C[N+](Cc(cccc(1))c(1))(C)CInChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1Benzylthrimethylammonium chloridemissingactivemissingmissingmissingmissingactiveactivemissingmissingmissingmissingmissingmissingmissingmissingactivemissingmissingmissingmissingmissingactivemissingmissingmissingmissingactive
79493-04-0570missingmissingmissingactivemissingmissingactiveactivemissingmissingmissingmissingmissingactivemissingmissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
80594-01-0329missingactivemissingmissingmissingmissingactivemissingmissingmissingmissingmissingmissingmissingmissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing