Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60939948

Structure

InChI Key AMBQHHVBBHTQBF-UHFFFAOYSA-N
Smiles O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C
InChI
InChI=1/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H26O10
Molecular Weight 390.15
AlogP -2.15
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 155.14
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 18524-94-2
NORMAN SUSDAT
PubChem 601562