Carbonic acid

Athanor · official

CH₂O₃ · 62.025 g/mol

Also called dissolved CO2

Drawn from its SMILES with RDKit

WarningHarmful if swallowed · Harmful in contact with skin · Causes skin irritation · Causes serious eye irritation · Harmful if inhaled · May cause respiratory irritation

Names and identifiers

IUPAC name: carbonic acid
Synonyms: dissolved CO2, Dihydrogen carbonate, H2CO3
+ 35 more
DTXSID9043801, CHEBI:28976, Acid, Carbonic, RefChem:6524, DTXCID7023801, 610-295-3, 682-330-0, hydroxy ketone, hydroxy-ketone, Acidosan, component of Col-Evac, carbonicacid, component of Pretts, dihydroxyketone, hydroxyketone, Koehlensaeure, hydroxyl ketone, Carbonic acid-, hydrogen bicarbonate, hydrogencarbonic acid, dihydroxidooxidocarbon, hydroxycarboxylic acid, hydrogentrioxocarbonate, BCT, SCHEMBL1179, NCIOpen2_000954, NCIOpen2_001122, NCIOpen2_001162, NCIOpen2_004622, SCHEMBL59134, SCHEMBL149823, CHEMBL1161632, [CO(OH)2], BDBM50147627, DB-318895
Molecular formula: CH₂O₃
Empirical formula: CH₂O₃
Molecular weight: 62.025 g/mol
Exact mass: 62.00039
CAS number: 463-79-6
PubChem CID: 767
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)
InChIKey: BVKZGUZCCUSVTD-UHFFFAOYSA-N
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: 2
H-bond acceptors: 1 computed here · PubChem 3
Rotatable bonds: 0
TPSA (Å²): 57.5
Formal charge: 0
XLogP3: -0.1 PubChem
Complexity: 26 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C2v of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C19.37%
H3.25%
O77.38%

Isotope pattern

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: 0.22 Crippen (Wildman and Crippen 1999)
log S (water solubility): -0.36 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.62 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 62.02
log P ≤ 5 (Crippen): 0.22
H-bond donors ≤ 5: 2
H-bond acceptors ≤ 10: 1

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

Warning

From European Chemicals Agency (ECHA). Source [1].

Harmful or irritant

H302Harmful if swallowed
H312Harmful in contact with skin
H315Causes skin irritation
H319Causes serious eye irritation
H332Harmful if inhaled
H335May cause respiratory irritation

Precautionary statements: P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Safety data sheets on the supplier’s page: Yuhao Chemical, Chem-Space.com Database, Mcule.

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

Spectra

13C NMRSpectraBase

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]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.