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
191CCCCC=CInChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H31-Hexenemissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactiveactivemissingmissingmissingmissingmissing
220ClC=CClInChI=1S/C2H2Cl2/c3-1-2-4/h1-2H1,2-Dichloroethylenemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactiveinactivemissinginactivemissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissing
229ClC(=C)ClInChI=1S/C2H2Cl2/c1-2(3)4/h1H21,1-Dichloroethenemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
301C([C@@H](C)S)CInChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1sec-Butyl mercaptanmissingactivemissinginactivemissingmissingmissingmissinginactivemissingmissingmissingmissinginactiveinactivemissinginactivemissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissing
302S(SC)CInChI=1S/C2H6S2/c1-3-4-2/h1-2H3Methyl disulfideinactiveactivemissingmissingactiveactivemissingmissingmissingmissingmissingmissinginactiveinactiveinactiveinactivemissinginactivemissingmissingmissingmissingactiveinactivemissinginactivemissingmissing
421BrCCInChI=1S/C2H5Br/c1-2-3/h2H2,1H3Ethyl bromidemissinginactiveinactiveinactivemissingmissinginactiveinactivemissingmissingmissingmissingmissingmissingmissingmissinginactivemissinginactivemissingmissingmissingmissinginactivemissingmissingmissingmissing
542BrCCCInChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H31-Bromopropanemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactiveinactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
551FC(=C(F)F)FInChI=1S/C2F4/c3-1(4)2(5)6Tetrafluoroethylenemissinginactivemissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissinginactiveinactivemissinginactivemissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissing
604BrCInChI=1S/CH3Br/c1-2/h1H3Methyl bromidemissingactivemissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissing
613ClC(=CCl)ClInChI=1S/C2HCl3/c3-1-2(4)5/h1HTrichloroethylenemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
655CC(=C)CInChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3Isobutylenemissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissinginactivemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactive
665ClC(C=C)=CInChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2Chloroprenemissingmissingmissingmissingmissingmissingactivemissinginactiveinactivemissingmissingmissingmissingactiveinactivemissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissing