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:1242
Name:1-methoxy-3-nitrobenzene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: m-nitroanisole The representation of nitro groups was fixed
Labels:
CAS:555-03-3
InChi Code:InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3

Properties

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
-1.039174539

experimental value

-0.5307

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

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