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
22O=C(OCCOCCCC)CInChI=1S/C8H16O3/c1-3-4-5-10-6-7-11-8(2)9/h3-7H2,1-2H3Ethylene glycol monobutyl ether acetatemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
31O=C(OCC)CC(=O)CInChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3Ethyl acetoacetatemissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissinginactiveinactivemissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissing
11593-04-0629missingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissinginactive
16693-06-0543missingmissingmissingmissinginactivemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingactiveinactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
195CCOCC(OC(C)=O)CInChI=1S/C7H14O3/c1-4-9-5-6(2)10-7(3)8/h6H,4-5H2,1-3H32-Propylene glycol 1-ethyl ether acetatemissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
199CCOCCC(OCC)=OInChI=1S/C7H14O3/c1-3-9-6-5-7(8)10-4-2/h3-6H2,1-2H3Ethyl 3-ethoxypropionatemissinginactivemissinginactiveinactiveinactiveinactivemissingmissingmissingmissingmissingmissingmissinginactivemissinginactivemissingmissingmissingmissinginactivemissingmissinginactivemissingmissinginactive
255C(CC(C)=O)(C)=OInChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3Acetyl acetonemissinginactivemissinginactivemissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissing
647CC(OC(C)=C)=OInChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3Isopropenyl acetatemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissing
663CCCCOC(C)=OInChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3Butylacetateinactiveinactivemissinginactivemissingmissinginactivemissingmissingmissingmissingmissingmissinginactivemissinginactivemissingmissingmissingmissingmissinginactiveinactiveinactivemissingmissingmissinginactive
675C(OCCCC)(CC)=OInChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3N-butyl propionatemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
83696-05-0270missingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissing