Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00210283

Structure

InChI Key YZXXNXIKOGVZPP-UHFFFAOYSA-N
Smiles CCCOC(CBr)OCCC
InChI
InChI=1S/C8H17BrO2/c1-3-5-10-8(7-9)11-6-4-2/h8H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H17Br1O2
Molecular Weight 224.04
AlogP 2.56
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 18.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 61365-93-3
NORMAN SUSDAT
PubChem 521971
ChemSpider 455323.0