Showing Compound Disodium ethylenediaminetetraacetate (FDB015445)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:51 UTC

Update date

2018-05-29 01:19:02 UTC

Primary ID

FDB015445

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Disodium ethylenediaminetetraacetate

Description

Sequestrant, preservative and discolouration inhibitor for 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

139-33-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(Ethylenedinitrilo)tetraacetic acid disodium salt	ChEBI
Disodium edetate	ChEBI
Disodium edetate (anh.)	ChEBI
Disodium edetate (anhydrous)	ChEBI
Disodium edta	ChEBI
Disodium edta (anh.)	ChEBI
Disodium edta (anhydrous)	ChEBI
Edetate disodium	ChEBI
Edetate disodium (anh.)	ChEBI
Edetate disodium (anhydrous)	ChEBI
Edetate disodium anhydrous	ChEBI
EDTA disodium	ChEBI
EDTA disodium (anh.)	ChEBI
EDTA disodium (anhydrous)	ChEBI
EDTA disodium salt (anh.)	ChEBI
Ethylenebis(iminodiacetic acid) disoidum salt	ChEBI
Ethylenediaminetetraacetic acid disodium salt	ChEBI
N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine], disodium salt	ChEBI
Na2-edta	ChEBI
Na2h2Edta	ChEBI
Endrate	Kegg
(Ethylenedinitrilo)tetraacetate disodium salt	Generator
Disodium edetic acid	Generator
Disodium edetic acid (anh.)	Generator
Disodium edetic acid (anhydrous)	Generator
Edetic acid disodium	Generator
Edetic acid disodium (anh.)	Generator
Edetic acid disodium (anhydrous)	Generator
Edetic acid disodium anhydrous	Generator
Ethylenebis(iminodiacetate) disoidum salt	Generator
Ethylenediaminetetraacetate disodium salt	Generator
Endric acid	Generator
Acid, edetic	MeSH
Acid, ethylenediaminetetraacetic	MeSH
Acid, ethylenedinitrilotetraacetic	MeSH
Calcitetracemate, disodium	MeSH
Calcium disodium edetate	MeSH
Calcium disodium versenate	MeSH
Calcium tetacine	MeSH
Chelaton 3	MeSH
Chromium edta	MeSH
Copper edta	MeSH
Coprin	MeSH
Dicobalt edta	MeSH
Dinitrilotetraacetate, disodium ethylene	MeSH
Dinitrilotetraacetate, ethylene	MeSH
Disodium calcitetracemate	MeSH
Disodium ethylene dinitrilotetraacetate	MeSH
Disodium versenate, calcium	MeSH
Distannous edta	MeSH
EDTA	MeSH
EDTA, chromium	MeSH
EDTA, copper	MeSH
EDTA, dicobalt	MeSH
EDTA, disodium	MeSH
EDTA, distannous	MeSH
EDTA, gallium	MeSH
EDTA, magnesium disodium	MeSH
EDTA, potassium	MeSH
EDTA, stannous	MeSH
Edathamil	MeSH
Edetate disodium calcium	MeSH
Edetate, calcium disodium	MeSH
Edetates	MeSH
Edetic acid	MeSH
Edetic acid, calcium salt	MeSH
Edetic acid, calcium, sodium salt	MeSH
Edetic acid, chromium salt	MeSH
Edetic acid, dipotassium salt	MeSH
Edetic acid, disodium salt	MeSH
Edetic acid, disodium salt, dihydrate	MeSH
Edetic acid, disodium, magnesium salt	MeSH
Edetic acid, disodium, monopotassium salt	MeSH
Edetic acid, magnesium salt	MeSH
Edetic acid, monopotassium salt	MeSH
Edetic acid, monosodium salt	MeSH
Edetic acid, potassium salt	MeSH
Edetic acid, sodium salt	MeSH
Ethylene dinitrilotetraacetate	MeSH
Ethylene dinitrilotetraacetate, disodium	MeSH
Ethylenediaminetetraacetic acid	MeSH
Ethylenedinitrilotetraacetic acid	MeSH
Gallium edta	MeSH
Magnesium disodium edta	MeSH
N,N'-1,2-ethanediylbis(N-(carboxymethyl)glycine)	MeSH
Potassium edta	MeSH
Stannous edta	MeSH
Tetacine, calcium	MeSH
Tetracemate	MeSH
Versenate	MeSH
Versenate, calcium disodium	MeSH
Versene	MeSH
Disodium ethylenediaminetetraacetic acid	Generator
(Ethylenedinitrilo)tetraacetic acid, disodium salt, 8CI	db_source
Acetic acid, (ethylenedinitrilo)tetra-, disodium salt	biospider
Chelaplex III	biospider
Chelaton III	biospider
Chelest 200	biospider
Chelest b	biospider
Clewat n	biospider
Complexon III	biospider
Disodium (ethylenedinitrilo)tetraacetic acid	biospider
Disodium diacid ethylenediaminetetraacetate	biospider
Disodium dihydrogen ethylenediaminetetraacetate	biospider
Disodium dihydrogen ethylenediaminetetracetate	biospider
Disodium dihydrogen(ethylenedinitrilo)tetraacetate	biospider
Disodium edathamil	biospider
Disodium ethylenediamine-n,n,n',n'-tetraacetate	biospider
Disodium N,N'-1,2-ethanediylbis(N-(carboxymethyl)glycine)	biospider
Disodium salt of edta	biospider
Disodium sequestrene	biospider
Disodium tetracemate	biospider
Disodium versenate	biospider
Disodium versene	biospider
Dotite 2NA	biospider
Edathamil disodium	biospider
Edetic acid disodium salt	biospider
Edta disodium	biospider
Edta disodium salt	biospider
Endrate disodium	biospider
Ethylene diamine tetraacetic acid, disodium salt	biospider
Ethylenebis(iminodiacetic acid) disodium salt	biospider
Ethylenediaminetetraacetate, disodium salt	biospider
Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-, sodium salt (1:2)	manual
Komplexon III	biospider
Mavacid ED 4	biospider
Metaquest b	biospider
N,N'-1,2-Ethanediylbis(N-carboxymethyl)glycine disodium salt, 9CI	db_source
Selekton B2	biospider
Sequestrene Na2	biospider
Sequestrene sodium 2	biospider
Sodium ethylenediaminetetraacetate	biospider
Sodium versenate	biospider
Tetracemate disodium	biospider
Titriplex III	biospider
Trilon BD	biospider
Triplex III	biospider
Veresene disodium salt	biospider
Versene Na2	biospider
Versonol 120	biospider
Zonon d	biospider

Predicted Properties

Property	Value	Source
Water Solubility	72 g/L	ALOGPS
logP	-1	ALOGPS
logP	-5.2	ChemAxon
logS	-0.67	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	2	ChemAxon
Polar Surface Area	161.34 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	84.02 m³·mol⁻¹	ChemAxon
Polarizability	25.43 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

C10H14N2Na2O8

IUPAC name

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

InChI Identifier

InChI=1S/C10H16N2O8.2Na/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*+1/p-2

InChI Key

ZGTMUACCHSMWAC-UHFFFAOYSA-L

Isomeric SMILES

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

Average Molecular Weight

336.2063

Monoisotopic Molecular Weight

336.054554784

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
Amino acid
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid
Organic alkali metal salt
Organic sodium salt
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organic zwitterion
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic sodium salt (CHEBI:64734 )

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 35.72%; H 4.20%; N 8.33%; Na 13.68%; O 38.07%	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	splash10-00kr-0196000000-aef580df1e43f7a2c144	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-0941000000-bf9da2d35874c68ef764	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01wk-1920000000-8e74b62fc3c2a5cfbb7d	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-c0418315e94d6c9924a9	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-c0418315e94d6c9924a9	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0009000000-c0418315e94d6c9924a9	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

8759

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

KCC41-O:KCC41-O

EAFUS ID

1092

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

rw1131691

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