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: | 842 | |
|---|---|---|
| Name: | ethyl 3,5-dinitrobenzoate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Ethyl 3,5-dinitrobenzoate The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 618-71-3 | |
| InChi Code: | InChI=1S/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.74 |
experimental value |
| 2.2602 |
Tab2.Model_2: logKoc (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID20210801 | US EPA CompTox Dashboard |