Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D20KFB313W
EPA CompTox DTXSID4020587

Structure

InChI Key PQJJJMRNHATNKG-UHFFFAOYSA-N
Smiles CCOC(=O)CBr
InChI
InChI=1S/C4H7BrO2/c1-2-7-4(6)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 105-36-2
NORMAN SUSDAT
FDA SRS D20KFB313W
PubChem 7748
ChemSpider 7462.0