Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60233913

Structure

InChI Key WPIGGJYGGJHEJB-UHFFFAOYSA-N
Smiles Brc1cccc(Br)c1OCC=C
InChI
InChI=1S/C9H8Br2O/c1-2-6-12-9-7(10)4-3-5-8(9)11/h2-5H,1,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Br2O1
Molecular Weight 289.89
AlogP 3.78
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 84852-59-5
NORMAN SUSDAT
PubChem 3020180
ChemSpider 2287146.0