Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R8SPF43RE7
EPA CompTox DTXSID30993613

Structure

InChI Key JBTCEUXHFCUMJC-UHFFFAOYSA-N
Smiles N#CC1=CC(C(=O)OCC)=C(O)C=C1N
InChI
InChI=1/C10H10N2O3/c1-2-15-10(14)7-3-6(5-11)8(12)4-9(7)13/h3-4,13H,2,12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10N2O3
Molecular Weight 206.07
AlogP 1.02
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 96.34
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 72817-97-1
NORMAN SUSDAT
FDA SRS R8SPF43RE7
PubChem 3018374