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:1253
Name:1-ethyl-2-nitrobenzene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-ethylnitrobenzene The representation of nitro groups was fixed
Labels:
CAS:612-22-6
InChi Code:InChI=1S/C8H9NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3

Properties

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
-0.564174539

experimental value

-0.5521

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

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