Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YAE66YGF7Y
EPA CompTox DTXSID2068975

Structure

InChI Key HCXCVKYQWKDKOS-UHFFFAOYSA-N
Smiles CCCCOC(=O)CCCC(=O)C
InChI
InChI=1S/C10H18O3/c1-3-4-8-13-10(12)7-5-6-9(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 54723-19-2
NORMAN SUSDAT
FDA SRS YAE66YGF7Y
PubChem 108622
ChemSpider 97668.0