Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QU54UE5GSE
EPA CompTox DTXSID50170262

Structure

InChI Key NIUZVSQOXJIHBL-UHFFFAOYSA-N
Smiles COc1ccc(Br)c(OC)c1
InChI
InChI=1S/C8H9BrO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Br1O2
Molecular Weight 215.98
AlogP 2.47
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 18.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 17715-69-4
NORMAN SUSDAT
FDA SRS QU54UE5GSE
PubChem 87266
ChemSpider 78722.0