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: | 515 | |
|---|---|---|
| Name: | heptan-2-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-Heptanone | |
| Labels: | ||
| CAS: | 110-43-0 | |
| InChi Code: | InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 2.94 |
experimental value |
| 3.7936 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -1.27102 |
experimental value |
| -1.7305 |
Tab2.Model_3: Global half-life index (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5021916 | US EPA CompTox Dashboard |