Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 70ETD81LF0
EPA CompTox DTXSID3030428

Structure

InChI Key NOEGNKMFWQHSLB-UHFFFAOYSA-N
Smiles C1=C(OC(=C1)C=O)CO
InChI
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6O3
Molecular Weight 126.03
AlogP 0.58
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 50.44
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 67-47-0
NORMAN SUSDAT
FDA SRS 70ETD81LF0
PubChem 237332
ChemSpider 207215.0