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
10O=CC=OInChI=1S/C2H2O2/c3-1-2-4/h1-2HEthane-1,2-dionemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
11C=OInChI=1S/CH2O/c1-2/h1H2Formaldehydemissingactivemissingactiveactivemissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
432CC(C=O)CInChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3Isobutanalmissinginactivemissinginactivemissingmissinginactiveinactivemissingmissingmissingmissingmissingmissinginactiveinactivemissingmissingmissinginactiveinactivemissinginactivemissingmissinginactivemissinginactive
503CCC(=O)CInChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3Methyl Ethyl Ketonemissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissinginactivemissingmissingmissingmissingmissinginactiveinactivemissingmissingmissingmissing
602CC(=O)CInChI=1S/C3H6O/c1-3(2)4/h1-2H3Acetonemissinginactivemissinginactivemissingmissingmissingmissinginactiveinactivemissingmissingmissinginactiveinactivemissinginactivemissingmissinginactiveinactiveinactiveinactiveinactivemissingmissingmissinginactive
605CC=OInChI=1S/C2H4O/c1-2-3/h2H,1H3Acetaldehydemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactiveinactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
616COC(C)=OInChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3Methyl acetateinactiveinactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissinginactiveinactivemissinginactivemissinginactive