Showing Compound Sodium calcium edetate (FDB000747)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:41 UTC

Update date

2018-05-29 00:30:19 UTC

Primary ID

FDB000747

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sodium calcium edetate

Description

Preservative 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 Number

62-33-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
CaEDTA	ChEBI
Calcioedetato de sodio	ChEBI
Calcium disodium edetate	ChEBI
Calcium disodium edta	ChEBI
Calcium disodium ethylenediamine tetraacetic acid	ChEBI
Calcium disodium ethylenediaminetetraacetate	ChEBI
Calcium edetate de sodium	ChEBI
Calcium edta	ChEBI
Calcium sodium 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate (1/2/1)	ChEBI
Calcium sodium edta	ChEBI
CaNa2Edta	ChEBI
Disodium calcium edta	ChEBI
Disodium calcium ethylenediaminetetraacetate	ChEBI
Disodium monocalcium edta	ChEBI
Edetate calcium disodium	ChEBI
Edetate calcium disodium (anhydrous)	ChEBI
EDTA calcium disodium salt	ChEBI
EDTA disodium calcium salt	ChEBI
EDTA, calcium derivative, disodium salt	ChEBI
Ethylenediaminetetraacetic acid calcium disodium salt	ChEBI
Monocalcium disodium edta	ChEBI
Natrii calcii edetas	ChEBI
Sodium calcium edetate	ChEBI
Calcium disodium versenate	Kegg
Calcium disodium edetic acid	Generator
Calcium disodium ethylenediamine tetraacetate	Generator
Calcium disodium ethylenediaminetetraacetic acid	Generator
Calcium edetic acid de sodium	Generator
Calcium sodium 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid (1/2/1)	Generator
Disodium calcium ethylenediaminetetraacetic acid	Generator
Edetic acid calcium disodium	Generator
Edetic acid calcium disodium (anhydrous)	Generator
Ethylenediaminetetraacetate calcium disodium salt	Generator
Sodium calcium edetic acid	Generator
Calcium disodium versenic acid	Generator
(Ethylenedinitrilo)tetraacetic acid calcium disodium salt	biospider
Acroma DH 700	biospider
Antallin	db_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 disodium	biospider
Calcium disodium (ethylenedinitrilo)tetraacetate	biospider
Calcium disodium edathamil	biospider
Calcium tetacine	biospider
Disodium calcitetracemate	biospider
E385	db_source
Edathamil calcium disodium	db_source
Edetate calcium disodium, USAN	db_source
Edetic acid, calcium disodium salt	biospider
Edta calcium disodium salt	biospider
Edta disodium calcium salt	biospider
Edtacal	biospider
Ethylenediaminetetraacetic acid, calcium disodium salt	biospider
Ethylenediaminetetracetic acid calcium sodium salt (1:1:2)	biospider
Ledclair	db_source
Mosatil	db_source
Sodium calcium edetate, BAN, INN	db_source
Sormetal	biospider
Tetacin	biospider
Tetacin-calcium	biospider
Tetazine	biospider
Versene CA	manual

Predicted Properties

Property	Value	Source
Water Solubility	23.1 g/L	ALOGPS
logP	0.03	ALOGPS
logP	-5.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.49	ChemAxon
pKa (Strongest Basic)	8.13	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	167 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	105.69 m³·mol⁻¹	ChemAxon
Polarizability	24.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H12CaN2Na2O8

IUPAC name

calcium disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate

InChI Identifier

InChI=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 Key

SHWNNYZBHZIQQV-UHFFFAOYSA-J

Isomeric SMILES

[Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

Average Molecular Weight

374.268

Monoisotopic Molecular Weight

374.001495875

Classification

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 32.09%; H 3.23%; Ca 10.71%; N 7.48%; Na 12.29%; O 34.20%	DFC
Melting Point	237-245 °C (dec.)
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-787f99deaf898de883f3	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0009000000-787f99deaf898de883f3	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0009000000-787f99deaf898de883f3	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-6245841382e01368f2ad	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0009000000-6245841382e01368f2ad	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0009000000-6245841382e01368f2ad	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C07595

Pubchem Compound ID

6093170

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

DB00974

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

BGT54-I:BGT40-B

EAFUS ID

1091

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1298131

SuperScent ID

Not Available

Wikipedia ID

Ethylenediaminetetraacetic_acid

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
odorless	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference