Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6RGS4ZD7JB
EPA CompTox DTXSID00188392

Structure

InChI Key QMPNFQLVIGPNEI-UHFFFAOYSA-N
Smiles COc1ccc(C=O)cc1Br
InChI
InChI=1S/C8H7BrO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Br1O2
Molecular Weight 213.96
AlogP 2.27
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 34841-06-0
NORMAN SUSDAT
FDA SRS 6RGS4ZD7JB
PubChem 98662
ChemSpider 89103.0