Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N8622LJU36
EPA CompTox DTXSID50863122

Structure

InChI Key UFQQDNMQADCHGH-UHFFFAOYSA-N
Smiles O=C(OC)C(Br)CC
InChI
InChI=1/C5H9BrO2/c1-3-4(6)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 3196-15-4
NORMAN SUSDAT
FDA SRS N8622LJU36
PubChem 95577