Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2V59K8R7DE
EPA CompTox DTXSID4060735

Structure

InChI Key OVXJWSYBABKZMD-UHFFFAOYSA-N
Smiles CCOC(CCl)OCC
InChI
InChI=1S/C6H13ClO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13Cl1O2
Molecular Weight 152.06
AlogP 1.62
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 621-62-5
NORMAN SUSDAT
FDA SRS 2V59K8R7DE
PubChem 12128
ChemSpider 21168828.0