Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 69GU2PIR6V
EPA CompTox DTXSID2042145

Structure

InChI Key ROXQOUUAPQUMLN-UHFFFAOYNA-N
Smiles COC(=O)C(Br)CBr
InChI
InChI=1S/C4H6Br2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3/t3-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H6Br2O2
Molecular Weight 243.87
AlogP 1.32
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 1729-67-5
NORMAN SUSDAT
FDA SRS 69GU2PIR6V
ChemSpider 86124.0