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: | 711 | |
|---|---|---|
| Name: | 1,3-dinitrobenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1,3-Dinitrobenzene The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 99-65-0 | |
| InChi Code: | InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.56 |
experimental value |
| 2.1785 |
Tab2.Model_2: logKoc (Training set) |
M8.logTA100: The mutagenicity potency in TA100 (without the S9 activation system) as log(TA100)
| Value | Source or prediction |
|---|---|
| -0.51 |
experimental value |
| -0.8154 |
Tab2.Model_8: NitroPAH TA100 without S9 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9024065 | US EPA CompTox Dashboard |