Record Information
Version1.0
Creation Date2016-05-19 02:23:17 UTC
Update Date2016-11-09 01:09:53 UTC
Accession NumberCHEM007256
Identification
Common NamePOTASSIUM BICARBONATE
ClassSmall Molecule
DescriptionA potassium salt that is the monopotassium salt of carbonic acid. It has fungicidal properties and is used in organic farming for the control of powdery mildew and apple scab.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
e501ChEBI
KHCO3ChEBI
Monopotassium carbonateChEBI
Potassium acid carbonateChEBI
Potassium hydrogencarbonateKegg
Potassium hydrogen carbonateKegg
K-VescentKegg
Monopotassium carbonic acidGenerator
Potassium acid carbonic acidGenerator
Potassium hydrogencarbonic acidGenerator
Potassium hydrogen carbonic acidGenerator
Potassium bicarbonic acidGenerator
Potassium bicarbonateChEBI
Potassium hydrocarbonateMeSH
Chemical FormulaCHKO3
Average Molecular Mass100.115 g/mol
Monoisotopic Mass99.956 g/mol
CAS Registry Number298-14-6
IUPAC Namepotassium hydrogen carbonate
Traditional Namepotassium bicarbonate
SMILES[K+].OC([O-])=O
InChI IdentifierInChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1
InChI KeyTYJJADVDDVDEDZ-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
  • Carbonate salt
  • Carbonic acid
  • Organic alkali metal salt
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic potassium salt
  • Organic salt
  • 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 Solubility681 g/LALOGPS
logP-0.08ALOGPS
logP0.25ChemAxon
logS0.83ALOGPS
pKa (Strongest Acidic)6.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity20.34 m³·mol⁻¹ChemAxon
Polarizability3.86 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, Positivesplash10-0005-9000000000-2f33a7dbccf10deaaed8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2900000000-abc30e1105be977daf42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-3900000000-d484fe0d73e0ea0fc0d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9300000000-0ba44120ca3c198e3380Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-d7d7bdcb270afc74ff37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-d7d7bdcb270afc74ff37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-d7d7bdcb270afc74ff37Spectrum
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 IDDB11098
HMDB IDHMDB0303537
FooDB IDFDB015415
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPotassium_bicarbonate
Chemspider ID55053
ChEBI ID81862
PubChem Compound ID61102
Kegg Compound IDC18606
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12122134
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=2067205