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

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Synonym	Source
(Ethylenedinitrilo)tetraacetic acid calcium disodium salt	biospider
Acroma DH 700	biospider
Antallin	db_source
CaEDTA	ChEBI
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
Calcioedetato de sodio	ChEBI
Calcitetracemate disodium	biospider
Calcium disodium (ethylenedinitrilo)tetraacetate	biospider

Showing 1 to 10 of 63 entries

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

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	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.)
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

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

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Food	Content Range	Average	Reference

No data available in table

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Sodium calcium edetate (FDB000747)

Structure for FDB000747 (Sodium calcium edetate)