Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L9R5D34BM7
EPA CompTox DTXSID80209751

Structure

InChI Key BIHHBTVQFPVSTE-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccccc1Br
InChI
InChI=1S/C9H9BrO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Br1O2
Molecular Weight 227.98
AlogP 2.63
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6091-64-1
NORMAN SUSDAT
FDA SRS L9R5D34BM7
PubChem 80186
ChemSpider 72430.0