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:1565
Name:1-methyl-2,3-dinitrobenzene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,3-Dinitrotoluene The representation of nitro groups was fixed
Labels:
CAS:602-01-7
InChi Code:InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3

Properties

M8.logTA100: The mutagenicity potency in TA100 (without the S9 activation system) as log(TA100)

ValueSource or prediction
-1.26

experimental value

-0.4987

Tab2.Model_8: NitroPAH TA100 without S9 (Training set)

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