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: | 163 | |
|---|---|---|
| Name: | methyl (2Z)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Azoxystrobin | |
| Labels: | ||
| CAS: | 131860-33-8 | |
| InChi Code: | InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13- |
Properties
M21.pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 6.05 |
experimental value |
| 6.0678 |
Tab2.Model_21: (B)TAZ P. subcapitata EC50 (Training set) |
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.93 |
experimental value |
| 5.2275 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |