Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y117KBL7C6
EPA CompTox DTXSID5059329

Structure

InChI Key GVRNUDCCYWKHMV-UHFFFAOYSA-N
Smiles COCCOC(=O)CCCCC(=O)OCCOC
InChI
InChI=1S/C12H22O6/c1-15-7-9-17-11(13)5-3-4-6-12(14)18-10-8-16-2/h3-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O6
Molecular Weight 262.14
AlogP 0.93
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 11.0
Polar Surface Area 71.06
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 106-00-3
NORMAN SUSDAT
FDA SRS Y117KBL7C6
PubChem 66046
ChemSpider 59437.0