Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FR8F65J27W
EPA CompTox DTXSID80210983

Structure

InChI Key JSHSRQCOCMIIPA-UHFFFAOYSA-N
Smiles COc1cc(C(=O)O)c(N)c(OC)c1OC
InChI
InChI=1S/C10H13NO5/c1-14-6-4-5(10(12)13)7(11)9(16-3)8(6)15-2/h4H,11H2,1-3H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N1O5
Molecular Weight 227.08
AlogP 0.99
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 91.01
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 61948-85-4
NORMAN SUSDAT
FDA SRS FR8F65J27W
PubChem 96602
ChemSpider 87213.0