10967/177 - QDB Compounds

QsarDB Repository

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

ID:1392
Name:O,O-diethyl O-5-phenyl-1,2-oxazol-3-yl phosphorothioate
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Phosphorothioic acid. O.O-Diethyl-O-(5-phenyl-3-isoxazolyl)ester
Labels:
CAS:18854-01-8
InChi Code:InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

Properties

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
1.050825461

experimental value

0.6059

Tab2.Model_5: Metab. biotransf. fish (Training set)