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: | 57 | |
|---|---|---|
| Name: | 3,5,6-trichloropyridin-2-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3,5,6-trichloro-2-pyridinol | |
| Labels: | ||
| CAS: | 6515-38-4 | |
| InChi Code: | InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.11 |
experimental value |
| 2.284 |
Tab2.Model_2: logKoc (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.28 |
experimental value |
| 4.4185 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7038317 | US EPA CompTox Dashboard |