Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60952551

Structure

InChI Key VKCMWLOBUILIOQ-UHFFFAOYSA-N
Smiles O=C(OCC)C1C(=O)C(Br)CCC1
InChI
InChI=1/C9H13BrO3/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h6-7H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13BrO3
Molecular Weight 248.0
AlogP 1.68
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 30132-23-1
NORMAN SUSDAT
PubChem 121765