Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3MHV399T7M
EPA CompTox DTXSID80167746

Structure

InChI Key AWIYHSVPCXSVRF-UHFFFAOYSA-N
Smiles Oc1c(cc(Br)cc1)c1ccccc1
InChI
InChI=1S/C12H9BrO/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9Br1O1
Molecular Weight 247.98
AlogP 3.82
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 16434-97-2
NORMAN SUSDAT
FDA SRS 3MHV399T7M
PubChem 85417
ChemSpider 77035.0