Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00967083

Structure

InChI Key QKKSKKMOIOGASY-UHFFFAOYSA-N
Smiles BrC(=C(O)O)C(Br)C
InChI
InChI=1/C4H6Br2O2/c1-2(5)3(6)4(7)8/h2,7-8H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H6Br2O2
Molecular Weight 243.87
AlogP 2.45
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 40.46
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 52655-12-6
NORMAN SUSDAT
PubChem 22219093