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: | 41 | |
|---|---|---|
| Name: | (2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-[5-(methylsulfanyl)-1H-1,2,4-triazol-1-yl]propan-2-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-[5-(methylthio)-1H-1,2,4-triazol-1-yl]propan-2-ol | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C15H17Cl2N3OS/c1-22-13-18-10-19-20(13)9-15(21,14(17)6-7-14)8-11-4-2-3-5-12(11)16/h2-5,10,21H,6-9H2,1H3/t15-/m1/s1 |
Properties
M21.pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.98 |
experimental value |
| 5.0716 |
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 |
|---|---|
| 5.11 |
experimental value |
| 4.1392 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |