Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60181268

Structure

InChI Key QQFHCCQSCQBKBG-UHFFFAOYSA-N
Smiles COC(=O)c1c(N)cc(OC)c(OC)c1
InChI
InChI=1S/C10H13NO4/c1-13-8-4-6(10(12)15-3)7(11)5-9(8)14-2/h4-5H,11H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N1O4
Molecular Weight 211.08
AlogP 1.07
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 70.78
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 26759-46-6
NORMAN SUSDAT
PubChem 611144
ChemSpider 531250.0