Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70916669

Structure

InChI Key QJEOLQOGDDAAIR-UHFFFAOYSA-N
Smiles O=C(OCC)C1OC1CCCCCC
InChI
InChI=1/C11H20O3/c1-3-5-6-7-8-9-10(14-9)11(12)13-4-2/h9-10H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O3
Molecular Weight 200.14
AlogP 2.29
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 38.83
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 94022-08-9
NORMAN SUSDAT
PubChem 5744224