Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00176810

Structure

InChI Key USXVPPOARMSYGY-UHFFFAOYSA-N
Smiles COC(=O)C(CBr)CBr
InChI
InChI=1S/C5H8Br2O2/c1-9-5(8)4(2-6)3-7/h4H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8Br2O2
Molecular Weight 257.89
AlogP 1.57
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 22262-60-8
NORMAN SUSDAT
PubChem 140895
ChemSpider 124277.0