| Keyword(s): | Human Metabolites |
| Molecule Category | Free-form |
| UNII | BTE61I85CW |
| EPA CompTox | DTXSID2042064 |
Structure
| InChI Key | PSYBGEADHLUXCS-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C8H11Br1N2O2 |
| Molecular Weight | 246.0 |
| AlogP | 1.6 |
| Hydrogen Bond Acceptor | 4.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 1.0 |
| Polar Surface Area | 55.12 |
| Heavy Atoms | 13.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 314-42-1 |
| NORMAN SUSDAT | |
| FDA SRS | BTE61I85CW |
| PubChem | 9412 |
| ChemSpider | 9040.0 |
CONTENTS
