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: | 2010 | |
|---|---|---|
| Name: | methyl 3-oxobutanoate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Methyl acetoacetate | |
| Labels: | ||
| CAS: | 105-45-3 | |
| InChi Code: | InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3 |
Properties
M7.pEC50: Daphnia toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| -0.54 |
experimental value |
| -0.4193 |
Tab2.Model_7: Esters D. magna EC50 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9026716 | US EPA CompTox Dashboard |