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: | 663 | |
|---|---|---|
| Name: | 1,2,3,4,5-pentachloro-6-nitrobenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Pentachloronitrobenzene The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 82-68-8 | |
| InChi Code: | InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.56 |
experimental value |
| 3.131 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.166674539 |
experimental value |
| 0.3128 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2021105 | US EPA CompTox Dashboard |