Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2C5J3Y2XKM
EPA CompTox DTXSID60196655

Structure

InChI Key HDTNLHHNQYBOHJ-UHFFFAOYSA-N
Smiles COC(=O)c1cc(cnc1)C(=O)OC
InChI
InChI=1S/C9H9NO4/c1-13-8(11)6-3-7(5-10-4-6)9(12)14-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O4
Molecular Weight 195.05
AlogP 0.65
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 65.49
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 4591-55-3
NORMAN SUSDAT
FDA SRS 2C5J3Y2XKM
PubChem 78339
ChemSpider 70709.0