Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60975189

Structure

InChI Key OBVZGDWMAIVICC-UHFFFAOYSA-N
Smiles BrCC(Br)COCC(O)CO
InChI
InChI=1/C6H12Br2O3/c7-1-5(8)3-11-4-6(10)2-9/h5-6,9-10H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12Br2O3
Molecular Weight 289.92
AlogP 0.51
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 49.69
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 59778-15-3
NORMAN SUSDAT
PubChem 108392