Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80948557

Structure

InChI Key XFIRMLBRMBPHRH-UHFFFAOYSA-N
Smiles O=C(OCC1OC1)CCC(C(=O)OCC2OC2)(C)C
InChI
InChI=1/C13H20O6/c1-13(2,12(15)19-8-10-6-17-10)4-3-11(14)18-7-9-5-16-9/h9-10H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O6
Molecular Weight 272.13
AlogP 0.68
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 77.66
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 25677-88-7
NORMAN SUSDAT
PubChem 117271