Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6DC7AHU2C1
EPA CompTox DTXSID7024950

Structure

InChI Key MUKJDVAYJDKPAG-UHFFFAOYNA-N
Smiles BrCC(Br)COC(=O)C=C
InChI
InChI=1S/C6H8Br2O2/c1-2-6(9)10-4-5(8)3-7/h2,5H,1,3-4H2/t5-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8Br2O2
Molecular Weight 269.89
AlogP 1.87
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 19660-16-3
NORMAN SUSDAT
FDA SRS 6DC7AHU2C1
ChemSpider 27625.0