Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MQ4ZPP389D
EPA CompTox DTXSID50216457

Structure

InChI Key MPCCNXGZCOXPMG-UHFFFAOYSA-N
Smiles Oc1cc(O)c(Br)cc1
InChI
InChI=1S/C6H5BrO2/c7-5-2-1-4(8)3-6(5)9/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 6626-15-9
NORMAN SUSDAT
FDA SRS MQ4ZPP389D
PubChem 81105
ChemSpider 26503.0