Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0366925SM9
EPA CompTox DTXSID60884065

Structure

InChI Key BNPOTXLWPZOESZ-UHFFFAOYSA-N
Smiles ClCC1OC(OC1)(C)C
InChI
InChI=1/C6H11ClO2/c1-6(2)8-4-5(3-7)9-6/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11ClO2
Molecular Weight 150.04
AlogP 1.38
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 18.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 4362-40-7
NORMAN SUSDAT
FDA SRS 0366925SM9
PubChem 20374