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:1143
Name:1-chloro-2-nitrobenzene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 1-Chloro-2-nitrobenzene The representation of nitro groups was fixed
Labels:
CAS:88-73-3
InChi Code:InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H

Properties

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

ValueSource or prediction
3.73

experimental value

4.1728

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

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
-0.579174539

experimental value

-0.1804

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

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