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

Structure

InChI Key WXSKVKPSMAHCSG-UHFFFAOYSA-N
Smiles OC(CC(=O)C(O)=O)C(O)=O
InChI
InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6O6
Molecular Weight 162.02
AlogP -1.52
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 111.9
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1187-99-1
NORMAN SUSDAT