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: | 33 | |
|---|---|---|
| Name: | 2-[(2S)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-2,3-dihydro-1H-1,2,4-triazole-3-thione | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Prothioconazole | |
| Labels: | ||
| CAS: | 178928-70-6 | |
| InChi Code: | InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)/t14-/m0/s1 |
Properties
M21.pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.5 |
experimental value |
| 4.9924 |
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 |
| 4.1256 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.27 |
experimental value |
| 5.1798 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |