Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YA2DJW5CFY
EPA CompTox DTXSID40202940

Structure

InChI Key SNQQJEJPJMXYTR-UHFFFAOYSA-N
Smiles COC(=O)c1cccc(n1)C(=O)OC
InChI
InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-7(10-6)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 5453-67-8
NORMAN SUSDAT
FDA SRS YA2DJW5CFY
PubChem 79549
ChemSpider 71857.0