Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068818

Structure

InChI Key IKAXVYVALZRMES-UHFFFAOYSA-N
Smiles CO/C=C(Br)/C=O
InChI
InChI=1S/C4H5BrO2/c1-7-3-4(5)2-6/h2-3H,1H3/b4-3-

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5Br1O2
Molecular Weight 163.95
AlogP 1.07
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 52955-40-5
NORMAN SUSDAT
PubChem 93282
ChemSpider 2298883.0