Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:


View large 3D structure

Molecular Formula: C4H6N2O2

Natural Isotopic Abundance Mass: 114.10264

Mono-Isotopic Molecular Masses:

  • C12N14: 114.0429274472
  • C13N14: 118.0563467984
  • C12N15: 116.0369972336
  • C13N15: 120.0504165848

InChI string: InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)

PubChem Compound (CID): 649
CAS Registry number: 504-07-4
Sigma-Aldrich: D7628_SIGMA
ChEBI: CHEBI:15901
ChemIDplus: 000504074
ChemSpider: 11365987
MMDB: 38337.13
EINECS: 207-982-1
ZINC: ZINC00895228
DrugBank: DB01849
KEGG Compound ID: C03919
ChemDB: 3999582
NIST Chemistry WebBook: 4083880093
PDB Compound ID: DUC

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,