Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 91SF4E6I9W
EPA CompTox DTXSID5022225

Structure

InChI Key DSSKDXUDARIMTR-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(C(=O)OC)c(N)c1
InChI
InChI=1S/C10H11NO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O4
Molecular Weight 209.07
AlogP 0.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 78.62
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 5372-81-6
NORMAN SUSDAT
FDA SRS 91SF4E6I9W
PubChem 79336
ChemSpider 71656.0