Record Information
Version1.0
Creation date2010-04-08 22:04:41 UTC
Update date2018-05-29 00:30:19 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
Synonyms
SynonymSource
Calcium disodium versenateKegg
Calcium disodium versenic acidGenerator
Edetic acid calcium disodiumGenerator
(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 disodium edetatebiospider
Calcium disodium edtabiospider
Calcium disodium ethylenediaminetetraacetatebiospider
Calcium edtabiospider
Calcium tetacinebiospider
Disodium calcitetracematebiospider
Disodium calcium edtabiospider
Disodium calcium ethylenediaminetetraacetatebiospider
Disodium monocalcium edtabiospider
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
Monocalcium disodium edtabiospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
DescriptionThis compound 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 or derivatives
  • Alpha-amino acid
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxylic acid salt
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic alkali metal salt
  • Organic sodium salt
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Organic zwitterion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
ChemSpider IDNot Available
ChEMBL IDNot Available
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
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