Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60500596

Structure

InChI Key IELCLUJNTNQUEW-UHFFFAOYSA-N
Smiles CCOC(=O)C1(COC(OC1)C(C)C)C(=O)OCC
InChI
InChI=1S/C13H22O6/c1-5-16-11(14)13(12(15)17-6-2)7-18-10(9(3)4)19-8-13/h9-10H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22O6
Molecular Weight 274.14
AlogP 1.13
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 71.06
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 35113-48-5
NORMAN SUSDAT
PubChem 12502784
ChemSpider 13834602.0