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: | 1270 | |
|---|---|---|
| Name: | 2,5-dimethylhexa-2,4-diene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,5-Dimethyl-2,4-hexadiene | |
| Labels: | ||
| CAS: | 764-13-6 | |
| InChi Code: | InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.47 |
experimental value |
| 4.1059 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.490825461 |
experimental value |
| 0.3268 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3022116 | US EPA CompTox Dashboard |