Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X3XAZ6R3FL
EPA CompTox DTXSID4060367

Structure

InChI Key HTDQSWDEWGSAMN-UHFFFAOYSA-N
Smiles COc1ccccc1Br
InChI
InChI=1S/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Br1O1
Molecular Weight 185.97
AlogP 2.46
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 578-57-4
NORMAN SUSDAT
FDA SRS X3XAZ6R3FL
PubChem 11358
ChemSpider 13881329.0