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: | 457 | |
|---|---|---|
| Name: | 2-chloroaniline | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-Chloroaniline | |
| Labels: | ||
| CAS: | 95-51-2 | |
| InChi Code: | InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.35 |
experimental value |
| 3.4651 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -0.57294 |
experimental value |
| -0.4912 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.609174539 |
experimental value |
| -0.4436 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2021810 | US EPA CompTox Dashboard |