Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6MW60CB71P
EPA CompTox DTXSID8020595

Structure

InChI Key ZGSCRDSBTNQPMS-UHFFFAOYSA-N
Smiles CCOC1=C(O)C(=O)OC1C(O)CO
InChI
InChI=1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O6
Molecular Weight 204.06
AlogP -0.93
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 96.22
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 86404-04-8
NORMAN SUSDAT
FDA SRS 6MW60CB71P
PubChem 3614716
ChemSpider 2849965.0