Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30885165

Structure

InChI Key WJYBMWHJTZBYSO-UHFFFAOYSA-N
Smiles O=C(OC)CC(Br)C
InChI
InChI=1/C5H9BrO2/c1-4(6)3-5(7)8-2/h4H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9BrO2
Molecular Weight 179.98
AlogP 1.33
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 21249-59-2
NORMAN SUSDAT
PubChem 89470