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: | 816 | |
|---|---|---|
| Name: | 3,4-dinitrobenzoic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3,4-Dinitrobenzoic Acid The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 528-45-0 | |
| InChi Code: | InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.53 |
experimental value |
| 1.987 |
Tab2.Model_2: logKoc (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1060180 | US EPA CompTox Dashboard |