| Molecule Category | Free-form |
| UNII | 3U3A1ZLY0T |
| EPA CompTox | DTXSID2063397 |
| 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 | FCMCSZXRVWDVAW-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C6H13BrO |
| Molecular Weight | 181.07 |
| AlogP | 2.01 |
| 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 | 8.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 4286-55-9 |
| ChEMBL | CHEMBL1231334 |
| FDA SRS | 3U3A1ZLY0T |
| PDB | BHL |
| PubChem | 77970 |
| SureChEMBL | SCHEMBL34356 |
| ZINC | ZINC02242705 |
CONTENTS
