Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6G00QN452A
EPA CompTox DTXSID8064228

Structure

InChI Key GVJRTUUUJYMTNQ-UHFFFAOYSA-N
Smiles OC(=O)CC1=CC(=O)OC1=O
InChI
InChI=1S/C6H4O5/c7-4(8)1-3-2-5(9)11-6(3)10/h2H,1H2,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4O5
Molecular Weight 156.01
AlogP -0.53
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 80.67
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 6318-55-4
NORMAN SUSDAT
FDA SRS 6G00QN452A
PubChem 65163
ChemSpider 208942.0