Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y803CH1P4W
EPA CompTox DTXSID6063010

Structure

InChI Key KQEVIFKPZOGBMZ-UHFFFAOYSA-N
Smiles COC(=O)CCBr
InChI
InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H7Br1O2
Molecular Weight 165.96
AlogP 0.94
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 3395-91-3
NORMAN SUSDAT
FDA SRS Y803CH1P4W
PubChem 76934
ChemSpider 69384.0