Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20208667

Structure

InChI Key PRKVHEYASKRHKL-UHFFFAOYSA-N
Smiles CCCCOC(=O)C(Br)Br
InChI
InChI=1S/C6H10Br2O2/c1-2-3-4-10-6(9)5(7)8/h5H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10Br2O2
Molecular Weight 271.9
AlogP 2.45
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 59956-56-8
NORMAN SUSDAT
PubChem 108859
ChemSpider 97894.0