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:

Oxalate image

View large 3D structure

Molecular Formula: C2 H2 O4

Natural Isotopic Abundance Mass: 90.0348800000

Mono-Isotopic Molecular Masses:

  • C12N14: 89.9953085526
  • C13N14: 92.0020182282
  • C12N15: 89.9953085526
  • C13N15: 92.0020182282

InChI String: InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)

isomeric and canonical SMILES: C(=O)(C(=O)O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye
oxalic acid

IUPAC systematic
ethanedioic acid

PubChem Substance (SID):   85164942   152106   3509
PubChem Compound (CID):   971
KEGG: Compound ID   C00209
CAS Registry IDs:   144-62-7   216451-38-6   63504-28-9   97993-78-7
PDB Chemical Component   OXD   OXL
Miscellaneous Databases and IDs:   CHEBI 30623   EINECS 205-634-3   Beilstein Handbook Reference 4-02-00-01819   CCRIS 1454   NSC 62774   HSDB 1100

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,