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
13COInChI=1S/CH4O/c1-2/h2H,1H3Methanolmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissing
19OCCOCCOInChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2Diethylene glycolmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactiveinactiveinactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
51OCC#CCOInChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2Butynediolmissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactiveactiveactiveactivemissingmissingmissingmissingmissingactiveactivemissingmissingmissingactive
183CC(C)(O)C#CInChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H32-Methyl-3-butyn-2-olmissinginactivemissingmissingmissingmissinginactivemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissinginactive
193OCCOC(C)CInChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3Ethylene glycol (mono) isopropyl ethermissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactiveinactivemissingmissingmissingmissing
219OCCSCCOInChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2Thiodiglycolinactiveinactivemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissinginactivemissingmissingmissingmissinginactiveinactivemissingmissingmissingmissingmissing
224OCC(C)OInChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3Propylene glycolmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactive
252CCOInChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3Ethanolmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissinginactivemissingmissingmissingmissingmissingmissinginactivemissingmissinginactivemissingmissing
253C(OCCO)COCCInChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3Diethylene glycol monoethyl ethermissinginactivemissinginactiveinactivemissingmissingmissingmissingmissingmissingmissingmissinginactiveinactiveinactivemissingmissingmissingmissingmissinginactiveinactiveinactivemissingmissinginactivemissing
28496-01-0391inactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactiveactiveactiveactivemissingmissingmissingmissingmissingmissingactivemissingmissingmissingmissing
397OCC=CInChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2Allyl alcoholmissingmissingmissingmissingmissingactivemissingactivemissingactivemissingmissingmissingmissingmissingactiveactivemissingmissingmissingmissingmissingactivemissingmissingmissingmissingactive
430COCCOInChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3Ethylene glycol monomethyl ethermissinginactiveinactivemissingmissinginactiveinactiveinactiveinactiveinactivemissingmissingmissingmissingmissingmissingmissinginactiveinactivemissinginactivemissinginactiveinactiveinactiveinactivemissingactive
446CCOCCOInChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3Ethylene glycol monoethyl ethermissinginactiveinactivemissingmissingmissingmissinginactiveinactivemissingmissingmissingmissingmissingmissinginactivemissinginactiveinactiveinactiveinactivemissingmissinginactiveinactiveinactivemissingmissing
45399-04-1207missingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissing
532OC(COC)CInChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H32-Propylene glycol 1-methyl ethermissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactiveinactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
601CC(O)CInChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H32-Propanolmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
608CC(C)(C)OInChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3tert-Butyl alcoholmissinginactivemissingmissingmissingmissinginactivemissinginactivemissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissing
610C(CO)(CO)(CO)CCInChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3Trimethylolpropanemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissinginactiveinactivemissingmissingmissingmissing
643OCCOInChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2Ethylene glycolmissinginactivemissinginactivemissinginactivemissingmissingmissingmissingmissingmissingmissinginactiveinactiveinactivemissingmissingmissingmissingmissinginactivemissingmissingmissinginactivemissinginactive
651OCCOCCOCCOInChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2Triethylene glycolmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissing
653O(CCO)CCOCCOCInChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3Triethylene glycol monomethyl ethermissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactiveinactivemissinginactiveinactivemissingmissingmissingmissingmissingmissingmissingmissing
687CCOCC(O)CInChI=1S/C5H12O2/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H32-Propylene glycol (mono) 1-ethyl ethermissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
74201-06-1465missingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
79993-06-0523missingmissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing