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: | 44 | |
|---|---|---|
| Name: | (1R,3S,5Z)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentane-1,3-diol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: (E)-2-(4-chlorobenzylidene)-5,5-dimethyl-1-((1H)-1,2,4-triazol-1-ylmethyl)-cyclopentan-1,3-diol | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C17H20ClN3O2/c1-16(2)15(22)8-13(7-12-3-5-14(18)6-4-12)17(16,23)9-21-11-19-10-20-21/h3-7,10-11,15,22-23H,8-9H2,1-2H3/b13-7-/t15-,17+/m0/s1 |
Properties
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.52 |
experimental value |
| 4.3623 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |