| Molecule Category | Free-form |
| UNII | X796XFP7D4 |
| EPA CompTox | DTXSID0044313 |
| 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 | PCWGTDULNUVNBN-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C6H14O |
| Molecular Weight | 102.17 |
| AlogP | 1.68 |
| Hydrogen Bond Acceptor | 1.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 3.0 |
| Polar Surface Area | 20.23 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 0.0 |
| Heavy Atoms | 7.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 626-89-1 |
| ChEMBL | CHEMBL2260955 |
| FDA SRS | X796XFP7D4 |
| PubChem | 12296 |
| SureChEMBL | SCHEMBL23739 |
| ZINC | ZINC01592388 |
CONTENTS
