Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40180976

Structure

InChI Key PCJNYGPKMQQCPX-UHFFFAOYSA-N
Smiles CCOC(=O)CC(=O)c1ccncc1
InChI
InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-3-5-11-6-4-8/h3-6H,2,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O3
Molecular Weight 193.07
AlogP 1.22
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 56.26
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 26377-17-3
NORMAN SUSDAT
PubChem 2735202
ChemSpider 2016901.0