Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y1UZ53815E
EPA CompTox DTXSID30177739

Structure

InChI Key KNKRHSVKIORZQB-UHFFFAOYSA-N
Smiles OCc1c(O)ccc(Br)c1
InChI
InChI=1S/C7H7BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-3,9-10H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Br1O2
Molecular Weight 201.96
AlogP 1.65
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 40.46
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2316-64-5
NORMAN SUSDAT
FDA SRS Y1UZ53815E
PubChem 75342
ChemSpider 67879.0