Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70191439

Structure

InChI Key PFCXYKDOJQERJW-UHFFFAOYSA-N
Smiles OCc1nc(CO)c(O)cc1
InChI
InChI=1S/C7H9NO3/c9-3-5-1-2-7(11)6(4-10)8-5/h1-2,9-11H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N1O3
Molecular Weight 155.06
AlogP -0.23
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 73.58
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 38029-16-2
NORMAN SUSDAT
PubChem 417366
ChemSpider 369457.0