Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0JJZ8LER32
EPA CompTox DTXSID4020167

Structure

InChI Key QCFYJCYNJLBDRT-UHFFFAOYSA-N
Smiles CC(CCl)OC(C)CCl
InChI
InChI=1S/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12Cl2O1
Molecular Weight 170.03
AlogP 2.26
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 9.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 108-60-1
NORMAN SUSDAT
FDA SRS 0JJZ8LER32
PubChem 7944
ChemSpider 7656.0