| Keyword(s): | Human Metabolites |
| Molecule Category | Free-form |
| EPA CompTox | DTXSID60240743 |
Structure
| InChI Key | VVBBTBUELOAEDJ-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C13H18O3 |
| Molecular Weight | 222.13 |
| AlogP | 3.05 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 5.0 |
| Polar Surface Area | 46.53 |
| Heavy Atoms | 16.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 94135-10-1 |
| NORMAN SUSDAT | |
| PubChem | 3023704 |
| ChemSpider | 2289815.0 |
CONTENTS
