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: | 45 | |
|---|---|---|
| Name: | 2-chloro-5-{3-chloro-4-[(1R)-1-hydroxy-2-(1H-1,2,4-triazol-1-yl)ethyl]phenoxy}phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1-[2-[2-chloro-4-(4-chloro-phenoxy)-phenyl]-2-1H-[1,2,4]triazol-yl]-ethanol | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C16H13Cl2N3O3/c17-13-4-2-11(6-15(13)22)24-10-1-3-12(14(18)5-10)16(23)7-21-9-19-8-20-21/h1-6,8-9,16,22-23H,7H2/t16-/m0/s1 |
Properties
M21.pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.48 |
experimental value |
| 5.3744 |
Tab2.Model_21: (B)TAZ P. subcapitata EC50 (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.42 |
experimental value |
| 4.8346 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |