Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6072186

Structure

InChI Key MTPZSDPCKPPQCT-UHFFFAOYSA-N
Smiles OCCN(CCO)C(=O)c1ccncc1
InChI
InChI=1S/C10H14N2O3/c13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9/h1-4,13-14H,5-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14N2O3
Molecular Weight 210.1
AlogP -0.49
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 73.66
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 70892-82-9
NORMAN SUSDAT
PubChem 116925
ChemSpider 104504.0