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:1739
Name:(phenylmethanesulfinylmethyl)benzene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Benzyl sulfoxide
Labels:
CAS:621-08-9
InChi Code:InChI=1S/C14H14OS/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2

Properties

M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]

ValueSource or prediction
3.46

experimental value

4.8928

Tab2.Model_1: P. promelas LC50 (Training set)