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: | 342 | |
|---|---|---|
| Name: | 4-chloro-2-methylphenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-methyl-4-chlorophenol | |
| Labels: | ||
| CAS: | 1570-64-5 | |
| InChi Code: | InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -3.67 |
experimental value |
| -3.8804 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.829174539 |
experimental value |
| -0.6095 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5022510 | US EPA CompTox Dashboard |