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:827
Name:1-bromo-4-nitrobenzene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 4-Bromonitrobenzene The representation of nitro groups was fixed
Labels:
CAS:586-78-7
InChi Code:InChI=1S/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H

Properties

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

ValueSource or prediction
2.42

experimental value

2.4029

Tab2.Model_2: logKoc (Training set)

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