Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3066340

Structure

InChI Key CDEQUHCAZLSDTD-UHFFFAOYSA-N
Smiles OCCN(CCO)c1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C10H14N2O4/c13-7-5-11(6-8-14)9-1-3-10(4-2-9)12(15)16/h1-4,13-14H,5-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14N2O4
Molecular Weight 226.1
AlogP 0.39
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 86.84
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 18226-17-0
NORMAN SUSDAT
PubChem 87515
ChemSpider 78947.0