Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U57B34JKE5
EPA CompTox DTXSID7060673

Structure

InChI Key NIJGVVHCUXNSLL-UHFFFAOYSA-N
Smiles CCOC(=O)C(Br)Br
InChI
InChI=1S/C4H6Br2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H6Br2O2
Molecular Weight 243.87
AlogP 1.67
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 617-33-4
NORMAN SUSDAT
FDA SRS U57B34JKE5
PubChem 69237
ChemSpider 62450.0