Keyword(s): Human Metabolites
Molecule Category Free-form
UNII OD9JKH5WOJ
EPA CompTox DTXSID50189793

Structure

InChI Key ODZZAIFAQLODKN-UHFFFAOYSA-N
Smiles COC(CCBr)OC
InChI
InChI=1S/C5H11BrO2/c1-7-5(8-2)3-4-6/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H11Br1O2
Molecular Weight 181.99
AlogP 1.39
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 18.46
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 36255-44-4
NORMAN SUSDAT
FDA SRS OD9JKH5WOJ
PubChem 118932
ChemSpider 106276.0