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

Structure

InChI Key PVRATXCXJDHJJN-IMJSIDKUSA-N
Smiles COC(=O)[C@@H](O)[C@H](O)C(=O)OC
InChI
InChI=1S/C6H10O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,7-8H,1-2H3/t3-,4-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O6
Molecular Weight 178.05
AlogP -1.95
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 93.06
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 13171-64-7
NORMAN SUSDAT