Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5RA3LF2EYN
EPA CompTox DTXSID50197651

Structure

InChI Key QAWFLJGZSZIZHO-UHFFFAOYSA-N
Smiles COC(=O)CCCBr
InChI
InChI=1S/C5H9BrO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9Br1O2
Molecular Weight 179.98
AlogP 1.33
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 4897-84-1
NORMAN SUSDAT
FDA SRS 5RA3LF2EYN
PubChem 107604
ChemSpider 96797.0