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: | 843 | |
|---|---|---|
| Name: | 3,5-dinitroaniline | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3,5-Dinitroaniline The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 618-87-1 | |
| InChi Code: | InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.55 |
experimental value |
| 2.0571 |
Tab2.Model_2: logKoc (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0044151 | US EPA CompTox Dashboard |