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Showing Compound Sodium calcium edetate (FDB000747)

Record Information
Version1.0
Creation date2010-04-08 22:04:41 UTC
Update date2025-11-18 22:22:09 UTC
Primary IDFDB000747
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSodium calcium edetate
DescriptionPreservative and sequestrant in foods Ethylenediaminetetraacetic acid, widely abbreviated as EDTA, is a polyamino carboxylic acid and a colourless, water-soluble solid. Its conjugate base is named ethylenediaminetetraacetate. It is widely used to dissolve limescale. Its usefulness arises because of its role as a hexadentate ("six-toothed") ligand and chelating agent, i.e. its ability to "sequester" metal ions such as Ca2+ and Fe3+. After being bound by EDTA, metal ions remain in solution but exhibit diminished reactivity. EDTA is produced as several salts, notably disodium EDTA and calcium disodium EDTA.
CAS Number62-33-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
CaEDTAChEBI
Calcioedetato de sodioChEBI
Calcium disodium edetateChEBI
Calcium disodium edtaChEBI
Calcium disodium ethylenediamine tetraacetic acidChEBI
Calcium disodium ethylenediaminetetraacetateChEBI
Calcium edetate de sodiumChEBI
Calcium edtaChEBI
Calcium sodium 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate (1/2/1)ChEBI
Calcium sodium edtaChEBI
CaNa2EdtaChEBI
Disodium calcium edtaChEBI
Disodium calcium ethylenediaminetetraacetateChEBI
Disodium monocalcium edtaChEBI
Edetate calcium disodiumChEBI
Edetate calcium disodium (anhydrous)ChEBI
EDTA calcium disodium saltChEBI
EDTA disodium calcium saltChEBI
EDTA, calcium derivative, disodium saltChEBI
Ethylenediaminetetraacetic acid calcium disodium saltChEBI
Monocalcium disodium edtaChEBI
Natrii calcii edetasChEBI
Sodium calcium edetateChEBI
Calcium disodium versenateKegg
Calcium disodium edetic acidGenerator
Calcium disodium ethylenediamine tetraacetateGenerator
Calcium disodium ethylenediaminetetraacetic acidGenerator
Calcium edetic acid de sodiumGenerator
Calcium sodium 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid (1/2/1)Generator
Disodium calcium ethylenediaminetetraacetic acidGenerator
Edetic acid calcium disodiumGenerator
Edetic acid calcium disodium (anhydrous)Generator
Ethylenediaminetetraacetate calcium disodium saltGenerator
Sodium calcium edetic acidGenerator
Calcium disodium versenic acidGenerator
(Ethylenedinitrilo)tetraacetic acid calcium disodium saltbiospider
Acroma DH 700biospider
Antallindb_source
Calciate(2-), [(ethylenedinitrilo)tetraacetato]-, disodium (8CI)manual
Calciate(2-), [[N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycinato]](4-)-N,N',O,O',ON,ON']-, disodium, (OC-6-21)-manual
Calciate(2-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-kO)methyl]glycinato-kN,kO]](4-)]-, sodium (1:2), (OC-6-21)-manual
Calcitetracemate disodiumbiospider
Calcium disodium (ethylenedinitrilo)tetraacetatebiospider
Calcium disodium edathamilbiospider
Calcium tetacinebiospider
Disodium calcitetracematebiospider
E385db_source
Edathamil calcium disodiumdb_source
Edetate calcium disodium, USANdb_source
Edetic acid, calcium disodium saltbiospider
Edta calcium disodium saltbiospider
Edta disodium calcium saltbiospider
Edtacalbiospider
Ethylenediaminetetraacetic acid, calcium disodium saltbiospider
Ethylenediaminetetracetic acid calcium sodium salt (1:1:2)biospider
Ledclairdb_source
Mosatildb_source
Sodium calcium edetate, BAN, INNdb_source
Sormetalbiospider
Tetacinbiospider
Tetacin-calciumbiospider
Tetazinebiospider
Versene CAmanual
Predicted Properties
PropertyValueSource
Water Solubility23.1 g/LALOGPS
logP0.03ALOGPS
logP-5.2ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)8.13ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area167 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity105.69 m³·mol⁻¹ChemAxon
Polarizability24.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12CaN2Na2O8
IUPAC namecalcium disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate
InChI IdentifierInChI=1S/C10H16N2O8.Ca.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+2;2*+1/p-4
InChI KeySHWNNYZBHZIQQV-UHFFFAOYSA-J
Isomeric SMILES[Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
Average Molecular Weight374.268
Monoisotopic Molecular Weight374.001495875
Classification
Description Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amino acid or derivatives
  • Carboxylic acid salt
  • Tertiary amine
  • Tertiary aliphatic amine
  • Amino acid
  • Carboxylic acid
  • Organic alkali metal salt
  • Organic calcium salt
  • Organic sodium salt
  • Organic salt
  • Organic zwitterion
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 32.09%; H 3.23%; Ca 10.71%; N 7.48%; Na 12.29%; O 34.20%DFC
Melting Point237-245 °C (dec.)
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-787f99deaf898de883f32019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-787f99deaf898de883f32019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0009000000-787f99deaf898de883f32019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-6245841382e01368f2ad2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-6245841382e01368f2ad2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0009000000-6245841382e01368f2ad2019-02-23View Spectrum
NMRNot Available
ChemSpider ID5883
ChEMBL IDCHEMBL1200375
KEGG Compound IDC07595
Pubchem Compound ID6093170
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB00974
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBGT54-I:BGT40-B
EAFUS ID1091
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1298131
SuperScent IDNot Available
Wikipedia IDEthylenediaminetetraacetic_acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference