Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PM5338KHC7
EPA CompTox DTXSID6070857

Structure

InChI Key UAARUIRTLPTVEA-UHFFFAOYSA-N
Smiles CCOC(CCCCCC(C)C)OCC
InChI
InChI=1S/C13H28O2/c1-5-14-13(15-6-2)11-9-7-8-10-12(3)4/h12-13H,5-11H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H28O2
Molecular Weight 216.21
AlogP 3.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 18.46
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 67923-83-5
NORMAN SUSDAT
FDA SRS PM5338KHC7
PubChem 106158
ChemSpider 95622.0