Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3HF58D98SY
EPA CompTox DTXSID10169617

Structure

InChI Key AQVKHRQMAUJBBP-UHFFFAOYSA-N
Smiles Oc1c(O)cc(Br)cc1
InChI
InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5Br1O2
Molecular Weight 187.95
AlogP 1.86
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 40.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 17345-77-6
NORMAN SUSDAT
FDA SRS 3HF58D98SY
PubChem 28487
ChemSpider 26503.0