Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00927642

Structure

InChI Key VTPXYFSCMLIIFK-UHFFFAOYSA-N
Smiles OCC(COCC1OC1)(COCC2OC2)COCC3OC3
InChI
InChI=1/C14H24O7/c15-7-14(8-16-1-11-4-19-11,9-17-2-12-5-20-12)10-18-3-13-6-21-13/h11-13,15H,1-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H24O7
Molecular Weight 304.15
AlogP -0.79
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 85.51
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 13236-00-5
NORMAN SUSDAT
PubChem 114478