Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50169732

Structure

InChI Key MHKHVNAGXJGYIT-UHFFFAOYSA-N
Smiles CCCCOCCOCOCCOCCCC
InChI
InChI=1S/C13H28O4/c1-3-5-7-14-9-11-16-13-17-12-10-15-8-6-4-2/h3-13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H28O4
Molecular Weight 248.2
AlogP 2.61
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 36.92
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 17392-22-2
NORMAN SUSDAT
PubChem 87086
ChemSpider 78553.0