Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 323582F8T3
EPA CompTox DTXSID70155036

Structure

InChI Key SGTITUFGCGGICE-UHFFFAOYSA-N
Smiles COC(C)(CBr)OC
InChI
InChI=1S/C5H11BrO2/c1-5(4-6,7-2)8-3/h4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H11Br1O2
Molecular Weight 181.99
AlogP 1.39
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 18.46
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 126-38-5
NORMAN SUSDAT
FDA SRS 323582F8T3
PubChem 67175
ChemSpider 60519.0