Keyword(s): Human Metabolites
Molecule Category Free-form
UNII M4DGX2BMU9
EPA CompTox DTXSID2062111

Structure

InChI Key LILXDMFJXYAKMK-UHFFFAOYSA-N
Smiles CCOC(CBr)OCC
InChI
InChI=1S/C6H13BrO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13Br1O2
Molecular Weight 196.01
AlogP 1.78
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 18.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 2032-35-1
NORMAN SUSDAT
FDA SRS M4DGX2BMU9
PubChem 74852
ChemSpider 67417.0