Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10927032

Structure

InChI Key FEQXFAYSNRWXDW-UHFFFAOYSA-N
Smiles O=C(OC1OC(CO)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C
InChI
InChI=1/C14H20O10/c1-6(16)20-11-10(5-15)24-14(23-9(4)19)13(22-8(3)18)12(11)21-7(2)17/h10-15H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O10
Molecular Weight 348.11
AlogP -0.94
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 134.66
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 13100-46-4
NORMAN SUSDAT
PubChem 349482