Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 72P05L7R5R
EPA CompTox DTXSID60209234

Structure

InChI Key YLGIBCYHQZTFQL-UHFFFAOYSA-N
Smiles COC(=O)c1cccnc1C(=O)OC
InChI
InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-10-7(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 605-38-9
NORMAN SUSDAT
FDA SRS 72P05L7R5R
PubChem 69058
ChemSpider 62279.0