Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YF4FUZ2TQA
EPA CompTox DTXSID90200310

Structure

InChI Key LFCURAJBHDNUNG-UHFFFAOYSA-N
Smiles Brc1cc2c(OCCO2)cc1
InChI
InChI=1S/C8H7BrO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Br1O2
Molecular Weight 213.96
AlogP 2.22
Hydrogen Bond Acceptor 2.0
Polar Surface Area 18.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 52287-51-1
NORMAN SUSDAT
FDA SRS YF4FUZ2TQA
PubChem 104141
ChemSpider 94019.0