Hydrogen carbonate (CHEM034915)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:19:39 UTC
Update Date2016-11-09 01:21:12 UTC
Accession NumberCHEM034915
Identification
Common NameHydrogen carbonate
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[CO(OH)2]ChEBI
Dihydrogen carbonateChEBI
H2CO3ChEBI
KoehlensaeureChEBI
Dihydrogen carbonic acidGenerator
Hydrogen carbonic acidGenerator
CarbonateGenerator, HMDB
Acid OF airHMDB
Aerial acidHMDB
Bisodium carbonateHMDB
CalcinedHMDB
Carbonic acid sodium saltHMDB
ConsalHMDB
Crystol carbonateHMDB
Disodium carbonateHMDB
Mild alkaliHMDB
Na-XHMDB
OxyperHMDB
Sal sodaHMDB
Salt OF sodaHMDB
Scotch sodaHMDB
SodaHMDB
Soda ashHMDB
Sodium carbonateHMDB
Sodium carbonate anhydrousHMDB
Sodium carbonate hydratedHMDB
Sodium carbonate peroxyhydrateHMDB
Solvay sodaHMDB
Trona soda ashHMDB
Tronalight light soda ashHMDB
Acid, carbonicMeSH, HMDB
Carbonic acidMeSH, HMDB
Ions, bicarbonateMeSH
Carbonate, hydrogenMeSH
Carbonates, hydrogenMeSH
Bicarbonate ionMeSH
Hydrogen carbonatesMeSH
BicarbonatesMeSH
Bicarbonate ionsMeSH
Carbonic acid ionsMeSH
Ions, carbonic acidMeSH
Chemical FormulaCHO3
Average Molecular Mass61.017 g/mol
Monoisotopic Mass60.993 g/mol
CAS Registry Number71-52-3
IUPAC Namecarbonic acid
Traditional Namecarbonic acid
SMILESOC([O-])=O
InChI IdentifierInChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1
InChI KeyBVKZGUZCCUSVTD-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassOrganic carbonic acids
Direct ParentOrganic carbonic acids
Alternative Parents
Substituents
  • Carbonic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility231 g/LALOGPS
logP0.6ALOGPS
logP0.25ChemAxon
logS0.57ALOGPS
pKa (Strongest Acidic)6.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.5 m³·mol⁻¹ChemAxon
Polarizability4.23 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9000000000-310dbbc64fba7d9c667eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00du-9300000000-b9ab1da5629a3dfff55fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-53429210d3161a8e792fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-65bbb10c2768f3746b62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-b6afca3e3ac002546879Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9000000000-0ef3797aeb5276c64c90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-5b50453541e6f14e35beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9000000000-5b50453541e6f14e35beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9000000000-3142be69389832d3eb4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-3142be69389832d3eb4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9000000000-3142be69389832d3eb4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-65a6c4ac46a60ccd0a02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-75ba60e3edf4ccfcfbe0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a1e091bb1f5fa6e9cbc7Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0000595
FooDB IDFDB023191
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID1436647
BioCyc IDNot Available
METLIN ID6944
PDB IDNot Available
Wikipedia LinkCarbonic acid
Chemspider ID747
ChEBI ID28976
PubChem Compound ID767
Kegg Compound IDC01353
YMDB IDYMDB00382
ECMDB IDECMDB03538
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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18. Chang TC: Influence of lithium carbonate on the thyrotropin receptor in vitro. Taiwan Yi Xue Hui Za Zhi. 1989 Jan;88(1):13-7.
19. Arthurs CE, Jarvis GN, Russell JB: The effect of various carbonate sources on the survival of Escherichia coli in dairy cattle manure. Curr Microbiol. 2001 Sep;43(3):220-4.
20. Piepho RW, Culbertson VL, Rhodes RS: Drug interactions with the calcium-entry blockers. Circulation. 1987 Jun;75(6 Pt 2):V181-94.
21. Saran AS: Antidiabetic effects of lithium. J Clin Psychiatry. 1982 Sep;43(9):383-4.
22. Amsterdam JD, Maislin G, Rybakowski J: A possible antiviral action of lithium carbonate in herpes simplex virus infections. Biol Psychiatry. 1990 Feb 15;27(4):447-53.
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24. Medinas DB, Cerchiaro G, Trindade DF, Augusto O: The carbonate radical and related oxidants derived from bicarbonate buffer. IUBMB Life. 2007 Apr-May;59(4-5):255-62.
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