| Molecule Category | Free-form |
| UNII | 7VTJ239ASU |
| EPA CompTox | DTXSID5027069 |
| 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 | QPRQEDXDYOZYLA-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C5H12O |
| Molecular Weight | 88.15 |
| AlogP | 1.29 |
| Hydrogen Bond Acceptor | 1.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 2.0 |
| Polar Surface Area | 20.23 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 0.0 |
| Heavy Atoms | 6.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 137-32-6 |
| ChEMBL | CHEMBL451923 |
| FDA SRS | 7VTJ239ASU |
| PubChem | 8723 |
| SureChEMBL | SCHEMBL23480 |
CONTENTS
