Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8067529

Structure

InChI Key JCWLEWKPXYZHGQ-UHFFFAOYSA-N
Smiles CC(C)OC(=O)CBr
InChI
InChI=1S/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9Br1O2
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 29921-57-1
NORMAN SUSDAT
PubChem 121593
ChemSpider 77127.0