Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1KPA4H9T18
EPA CompTox DTXSID1059157

Structure

InChI Key CRZJPEIBPQWDGJ-UHFFFAOYSA-N
Smiles COC(CCl)OC
InChI
InChI=1S/C4H9ClO2/c1-6-4(3-5)7-2/h4H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H9Cl1O2
Molecular Weight 124.03
AlogP 0.84
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 18.46
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 97-97-2
NORMAN SUSDAT
FDA SRS 1KPA4H9T18
PubChem 60986
ChemSpider 21159432.0