Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 985N7WN627
EPA CompTox DTXSID3065534

Structure

InChI Key QNZLAXONNWOLJY-UHFFFAOYSA-N
Smiles CCCCCCOC(=O)CC(=O)C
InChI
InChI=1S/C10H18O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O3
Molecular Weight 186.13
AlogP 2.09
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 43.37
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 13562-84-0
NORMAN SUSDAT
FDA SRS 985N7WN627
PubChem 83577
ChemSpider 75407.0