| Synonyms | |
| Molecule Category | Free-form |
| UNII | 73DZ0U3U1E |
| EPA CompTox | DTXSID10862252 |
| Source | Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ... |
Structure
| InChI Key | NMRPBPVERJPACX-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C8H18O |
| Molecular Weight | 130.23 |
| AlogP | 2.78 |
| Hydrogen Bond Acceptor | 1.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 5.0 |
| Polar Surface Area | 20.23 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 0.0 |
| Heavy Atoms | 9.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 589-98-0 |
| ChEMBL | CHEMBL487998 |
| FDA SRS | 73DZ0U3U1E |
| PubChem | 11527 |
| SureChEMBL | SCHEMBL112339 |
CONTENTS
