Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5C6ZE85DD3
EPA CompTox DTXSID00176072

Structure

InChI Key CSTIAWJADKPHBF-UHFFFAOYSA-N
Smiles CCOC(=O)CC(=O)c1cnc(C)cc1
InChI
InChI=1S/C11H13NO3/c1-3-15-11(14)6-10(13)9-5-4-8(2)12-7-9/h4-5,7H,3,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N1O3
Molecular Weight 207.09
AlogP 1.53
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 56.26
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 21683-58-9
NORMAN SUSDAT
FDA SRS 5C6ZE85DD3
PubChem 89013
ChemSpider 80318.0