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: | 43 | |
|---|---|---|
| Name: | (1S,2Z,3R,4R,5S)-2-[(4-chlorophenyl)methylidene]-4,5-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: (1R,2E,3S,4R,5R)-2-(4-chlorobenzylidene)-4,5-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentane-1,3-diol | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C17H20ClN3O2/c1-11-12(2)17(23,8-21-10-19-9-20-21)15(16(11)22)7-13-3-5-14(18)6-4-13/h3-7,9-12,16,22-23H,8H2,1-2H3/b15-7-/t11-,12+,16-,17+/m1/s1 |
Properties
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.82 |
experimental value |
| 4.3624 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |