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: | 1570 | |
|---|---|---|
| Name: | 1-methyl-2,3,5-trinitrobenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,3,5-Trinitrotoluene The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 609-74-5 | |
| InChi Code: | InChI=1S/C7H5N3O6/c1-4-2-5(8(11)12)3-6(9(13)14)7(4)10(15)16/h2-3H,1H3 |
Properties
M8.logTA100: The mutagenicity potency in TA100 (without the S9 activation system) as log(TA100)
| Value | Source or prediction |
|---|---|
| 0.46 |
experimental value |
| 0.5965 |
Tab2.Model_8: NitroPAH TA100 without S9 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID80209736 | US EPA CompTox Dashboard |