Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6029333

Structure

InChI Key RGICCULPCWNRAB-UHFFFAOYSA-N
Smiles CCCCCCOCCOCCOCCO
InChI
InChI=1S/C12H26O4/c1-2-3-4-5-7-14-9-11-16-12-10-15-8-6-13/h13H,2-12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H26O4
Molecular Weight 234.18
AlogP 1.61
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 47.92
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 25961-89-1
NORMAN SUSDAT
PubChem 94362
ChemSpider 85160.0