10967/171 - QDB Compounds

QsarDB Repository

Gramatica, P.; Pilutti, P.; Papa, E. Approaches for externally validated QSAR modelling of Nitrated Polycyclic Aromatic Hydrocarbon mutagenicity. SAR QSAR Environ. Res. 2007, 18, 169–178.

Compound

ID:32
Name:2,4,6-Trinitrotoluene
Description:
Labels:
CAS:118-96-7
InChi Code:InChI=1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

Properties

logTA100exp: Mutagenicity potency in TA100 without the S9 activation system [log(revertants/nmol)]

ValueSource or prediction
0.16

experimental value

0.78

Mod4: Full model for mutagenicity of nitrated polycyclic aromatic hydrocarbons (train)

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