Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50997951

Structure

InChI Key DEEWWKCLWPGBBC-UHFFFAOYSA-N
Smiles O=C1OC(CCCCCC)CC1(Cl)C
InChI
InChI=1/C11H19ClO2/c1-3-4-5-6-7-9-8-11(2,12)10(13)14-9/h9H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H19ClO2
Molecular Weight 218.11
AlogP 3.27
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 76617-42-0
NORMAN SUSDAT
PubChem 3018666