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Bicarbonate

Athanor · official

CHO3- · 61.017 g/mol

IUPAC name: hydrogen carbonate

Also called hydrogen carbonate, HCO3-, E500

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

Names and identifiers

IUPAC name
hydrogen carbonate
Synonyms
hydrogen carbonate, HCO3-, E500
+ 37 more

Hydrogen carbonate, Bicarbonate ion, Hydrogencarbonate, Carbonate, hydrogen, Monohydrogen carbonate, Bicarbonate ions, Acid carbonate, UNII-HN1ZRA3Q20, HN1ZRA3Q20, Hydrogen carbonate ion, hydrogencarbonate(1-), HCO3, hydrogentrioxocarbonate(IV), hydrogentrioxocarbonate(1-), hydroxidodioxidocarbonate(1-), DTXSID2049921, hydrogen(trioxidocarbonate)(1-), CHEBI:17544, HCO3(-), CO3-2, CO32-, BICARBONATE (MART.), BICARBONATE [MART.], Carbonate (HCO31-), Carbonate ion (HCO31-), (CO2(OH))(-), [CO2(OH)](-), RefChem:54539, DTXCID8029818, Bicarbonate (HCO3-), Bicarbonate ion (HCO31-), Hydrogen carbonate (HCO3-), Carbonate, hydrogen(8CI,9CI), Bicarbonate anion, Hydrogen carbonate anion, Bicarbonates, HYDROXYFORMATE

Molecular formula
CHO3-
Empirical formula
CHO3
Molecular weight
61.017 g/mol
Exact mass
60.99257
CAS number
71-52-3
PubChem CID
769
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-1
InChIKey
BVKZGUZCCUSVTD-UHFFFAOYSA-M
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
1
H-bond acceptors
2 computed here · PubChem 3
Rotatable bonds
0
TPSA (Ų)
60.4
Formal charge
-1
XLogP3
0.5 PubChem
Complexity
24 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C19.69%
  • H1.65%
  • O78.66%

Isotope pattern

100%60.9931.2%61.99662.997

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
-1.11 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.48 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.11 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 61.02
  • log P ≤ 5 (Crippen): -1.11
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 2

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: Debye Scientific Co., Ltd, EvitaChem, MP Biomedicals.

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.