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:1775
Name:(benzenesulfinyl)benzene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Phenyl sulfoxide
Labels:
CAS:945-51-7
InChi Code:InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

Properties

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

ValueSource or prediction
3.37

experimental value

4.4196

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