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: | 871 | |
|---|---|---|
| Name: | 1,2,3,4-tetrachloro-5-nitrobenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1.2.3.4-Tetrachloro-5-nitrobenzene The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 879-39-0 | |
| InChi Code: | InChI=1S/C6HCl4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.23 |
experimental value |
| 2.9024 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.689174539 |
experimental value |
| 0.5095 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5026097 | US EPA CompTox Dashboard |