Record Information
Version1.0
Creation Date2016-05-19 01:56:30 UTC
Update Date2016-11-09 01:09:27 UTC
Accession NumberCHEM004941
Identification
Common NameCALCIUM CARBONATE
ClassSmall Molecule
DescriptionA calcium salt with formula CCaO3.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
CaCO3ChEBI
Calcium carbonate (1:1)ChEBI
CalciumcarbonatChEBI
Carbonate de calciumChEBI
Carbonato de calcioChEBI
Carbonic acid calcium salt (1:1)ChEBI
e 170ChEBI
KalziumkarbonatChEBI
Kohlensaurer kalkChEBI
Precipitated calcium carbonateChEBI
Calcium carbonate, precipitatedKegg
Cal-supKegg
Calcium carbonic acid (1:1)Generator
Carbonic acid de calciumGenerator
Carbonate calcium salt (1:1)Generator
Precipitated calcium carbonic acidGenerator
Calcium carbonic acid, precipitatedGenerator
Calcium carbonic acidGenerator
CalciteMeSH
VateriteMeSH
AragoniteMeSH
Calcium milkMeSH
ChalkMeSH
LimestoneMeSH
Carbonate, calciumMeSH
MarbleMeSH
Milk OF calciumMeSH
Chemical FormulaCCaO3
Average Molecular Mass100.087 g/mol
Monoisotopic Mass99.947 g/mol
CAS Registry Number471-34-1
IUPAC Namecalcium carbonate
Traditional Namecalcium carbonate
SMILES[Ca++].[O-]C([O-])=O
InChI IdentifierInChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
InChI KeyVTYYLEPIZMXCLO-UHFFFAOYSA-L
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 calcium salt
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility128 g/LALOGPS
logP0.47ALOGPS
logP0.25ChemAxon
logS-0.08ALOGPS
pKa (Strongest Acidic)6.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.17 m³·mol⁻¹ChemAxon
Polarizability3.52 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, Positivesplash10-0002-9000000000-155f3b1435b7efbb0e7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-763a74cbb19205ba5b1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-763a74cbb19205ba5b1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0900000000-763a74cbb19205ba5b1fSpectrum
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 IDDB06724
HMDB IDHMDB0303230
FooDB IDFDB009528
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCalcium_carbonate
Chemspider ID9708
ChEBI ID3311
PubChem Compound IDNot Available
Kegg Compound IDC08129
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available