Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WKN4V23WWZ
EPA CompTox DTXSID90173494

Structure

InChI Key MVHHQOCEOUNTID-UHFFFAOYSA-N
Smiles COC(=O)c1noc(C)c1
InChI
InChI=1S/C6H7NO3/c1-4-3-5(7-10-4)6(8)9-2/h3H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N1O3
Molecular Weight 141.04
AlogP 0.77
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 52.33
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 19788-35-3
NORMAN SUSDAT
FDA SRS WKN4V23WWZ
PubChem 88245
ChemSpider 79608.0