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:1572
Name:1-methyl-2,4,5-trinitrobenzene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,4,5-Trinitrotoluene The representation of nitro groups was fixed
Labels:
CAS:610-25-3
InChi Code:InChI=1S/C7H5N3O6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3

Properties

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

ValueSource or prediction
1.12

experimental value

0.5562

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

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