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Carbonate

Athanor · official

CO3-2 · 60.009 g/mol

Also called CO3 2-

Inorganic
Open in Athanor
The structure of Carbonate
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
carbonate
Synonyms
CO3 2-, CARBONATE ION, Carbonate ions
+ 22 more

Karbonat, UNII-7UJQ5OPE7D, 7UJQ5OPE7D, trioxidocarbonate(2-), CO3(2-), CHEBI:41609, DTXSID70872973, CO3, (CO3)(2-), [CO3](2-), RefChem:6627, DTXCID90820491, Carbonate (8CI,9CI), Carbonates, CARBONATE [WHO-DD], CHEMBL180485, BDBM26987, STL264244, AKOS022141799, DB14531, NS00076476, Q27104479

Molecular formula
CO3-2
Empirical formula
CO3
Molecular weight
60.009 g/mol
Exact mass
59.98474
CAS number
3812-32-6
PubChem CID
19660
Canonical SMILES
C(=O)([O-])[O-]
Isomeric SMILES
C(=O)([O-])[O-]
InChI
InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2
InChIKey
BVKZGUZCCUSVTD-UHFFFAOYSA-L
Molfile

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

Calculated

Heavy atoms
4
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
0
TPSA (Ų)
63.2
Formal charge
-2
XLogP3
1.2 PubChem
Complexity
18 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
D3h of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C20.02%
  • O79.98%

Isotope pattern

100%59.9851.2%60.98861.989

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
-2.45 Crippen (Wildman and Crippen 1999)
log S (water solubility)
1.33 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.24 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 60.01
  • log P ≤ 5 (Crippen): -2.45
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 3

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: AKos Consulting & Solutions, EvitaChem, Alfa Chemistry.

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.