Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20938795

Structure

InChI Key DMKWWKUPZZAUQL-UHFFFAOYSA-N
Smiles O=C(OC)C(Br)=CC
InChI
InChI=1/C5H7BrO2/c1-3-4(6)5(7)8-2/h3H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H7BrO2
Molecular Weight 177.96
AlogP 1.46
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 17642-18-1
NORMAN SUSDAT
PubChem 87208