ContaminantDB: Edetate trisodium

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:20:26 UTC

Update Date

2026-04-05 17:33:54 UTC

Accession Number

CHEM010315

Identification

Common Name

Edetate trisodium

Class

Small Molecule

Description

The organic sodium salt of ethylenediaminetetraacetic acid (EDTA) in which three sodium cations are associated with one trianion of EDTA.

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Ethylenedinitrilo)tetraacetic acid trisodium salt	ChEBI
Edetate trisodium	ChEBI
EDTA trisodium	ChEBI
Ethylenediaminetetraacetic acid trisodium salt	ChEBI
N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine] trisodium salt	ChEBI
Trisodium ethylenediaminetetraacetate	ChEBI
Trisodium salt OF ethylenediaminetetraacetic acid	ChEBI
(Ethylenedinitrilo)tetraacetate trisodium salt	Generator
Edetic acid trisodium	Generator
Ethylenediaminetetraacetate trisodium salt	Generator
Trisodium ethylenediaminetetraacetic acid	Generator
Trisodium salt OF ethylenediaminetetraacetate	Generator

Chemical Formula

C₁₀H₁₃N₂Na₃O₈

Average Molecular Mass

358.188 g/mol

Monoisotopic Mass

358.036 g/mol

CAS Registry Number

150-38-9

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C10H16N2O8.3Na/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;3*+1/p-3

InChI Key

QZKRHPLGUJDVAR-UHFFFAOYSA-K

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:63125 )

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	124 g/L	ALOGPS
logP	-0.41	ALOGPS
logP	-5.2	ChemAxon
logS	-0.46	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	1	ChemAxon
Polar Surface Area	164.17 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	94.86 m³·mol⁻¹	ChemAxon
Polarizability	25.29 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	splash10-0a4i-0009000000-0fab0d4a201ca7b7af42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0009000000-0fab0d4a201ca7b7af42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0009000000-0fab0d4a201ca7b7af42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-cc566595ec58a07cfad0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0009000000-cc566595ec58a07cfad0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0009000000-cc566595ec58a07cfad0	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

Not Available

HMDB ID

HMDB0301767

FooDB ID

FDB000749

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

8658

ChEBI ID

63125

PubChem Compound ID

9008

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

Edetate trisodium (CHEM010315)

Structure for CHEM010315: Edetate trisodium