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Oxalate

Athanor · official

C2O4-2 · 88.02 g/mol

Also called ethanedioate, oxalate anion, kidney stone anion, calcium oxalate

InorganicMetabolites
Open in Athanor
The structure of Oxalate
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
oxalate
Synonyms
ethanedioate, oxalate anion, kidney stone anion
+ 25 more

calcium oxalate, RefChem:168786, CHEBI:132952, Oxalates, Oxalate Ion, oxalate(2-), Oxalic acid, ion(2-), Ethanedioic acid, ion(2-), PQ7QG47K6T, oxalate2-, oxalate dianion, 3mof, 2rk7, OXALATE ION(2-), UNII-PQ7QG47K6T, OXALATE (C2O42-), GTPL4538, BDBM92964, CHEBI:30623, OXALATE ION (C2O42-), MUBZPKHOEPUJKR-UHFFFAOYSA-L, DTXSID901047254, OX, NS00007765, Q27088221

Molecular formula
C2O4-2
Empirical formula
CO2
Molecular weight
88.02 g/mol
Exact mass
87.97966
CAS number
338-70-5
PubChem CID
71081
Canonical SMILES
C(=O)(C(=O)[O-])[O-]
Isomeric SMILES
C(=O)(C(=O)[O-])[O-]
InChI
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2
InChIKey
MUBZPKHOEPUJKR-UHFFFAOYSA-L
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
6
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
0
TPSA (Ų)
80.3
Formal charge
-2
XLogP3
1 PubChem
Complexity
60 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
D2h of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C27.29%
  • O72.71%

Isotope pattern

100%87.9802.3%88.98389.984

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-3.51 Crippen (Wildman and Crippen 1999)
log S (water solubility)
1.83 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.21 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 88.02
  • log P ≤ 5 (Crippen): -3.51
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 4

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Ambinter, RR Scientific, EvitaChem.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  2. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  3. ·Literature on PubChem

Data last updated 2026-10-14.