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: | 333 | |
|---|---|---|
| Name: | 4-chloro-3-methylphenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 4-Chloro-3-methylphenol | |
| Labels: | ||
| CAS: | 59-50-7 | |
| InChi Code: | InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.42 |
experimental value |
| 3.9941 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -3.38 |
experimental value |
| -3.8405 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.284174539 |
experimental value |
| -0.6107 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4021717 | US EPA CompTox Dashboard |