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:676
Name:1,2,3-trichlorobenzene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Benzene. 1.2.3-trichloro-
Labels:
CAS:87-61-6
InChi Code:InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H

Properties

M2.logKoc: Soil sorption coefficient as log(Koc) i

ValueSource or prediction
3.29

experimental value

2.996

Tab2.Model_2: logKoc (Training set)

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
0.920825461

experimental value

0.8999

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

Links to External Resources