ContaminantDB: ETHYLENEDIAMINETETRAACETIC ACID DISODIUM SALT

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:04:04 UTC

Update Date

2016-11-09 01:09:34 UTC

Accession Number

CHEM005586

Identification

Common Name

ETHYLENEDIAMINETETRAACETIC ACID DISODIUM SALT

Class

Small Molecule

Description

An organic sodium salt that is the anhydrous form of the disodium salt of ethylenediaminetetraacetic acid (EDTA).

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₁₀H₁₄N₂Na₂O₈

Average Molecular Mass

336.206 g/mol

Monoisotopic Mass

336.055 g/mol

CAS Registry Number

6381-92-6

IUPAC Name

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

Traditional Name

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

SMILES

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

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

Chemical Taxonomy

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0196000000-aef580df1e43f7a2c144	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-0941000000-bf9da2d35874c68ef764	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01wk-1920000000-8e74b62fc3c2a5cfbb7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-c0418315e94d6c9924a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-c0418315e94d6c9924a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0009000000-c0418315e94d6c9924a9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT000838

HMDB ID

HMDB0303556

FooDB ID

FDB015445

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8429

ChEBI ID

64734

PubChem Compound ID

8759

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

ETHYLENEDIAMINETETRAACETIC ACID DISODIUM SALT (CHEM005586)

Structure for CHEM005586: ETHYLENEDIAMINETETRAACETIC ACID DISODIUM SALT