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: | 1569 | |
|---|---|---|
| Name: | 1-methyl-2,3,4-trinitrobenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,3,4-Trinitrotoluene The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 602-29-9 | |
| InChi Code: | InChI=1S/C7H5N3O6/c1-4-2-3-5(8(11)12)7(10(15)16)6(4)9(13)14/h2-3H,1H3 |
Properties
M8.logTA100: The mutagenicity potency in TA100 (without the S9 activation system) as log(TA100)
| Value | Source or prediction |
|---|---|
| 0.08 |
experimental value |
| -0.0691 |
Tab2.Model_8: NitroPAH TA100 without S9 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID60208944 | US EPA CompTox Dashboard |