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Showing Compound Edetate trisodium (FDB000749)

Record Information
Version1.0
Creation date2010-04-08 22:04:42 UTC
Update date2018-05-29 00:30:21 UTC
Primary IDFDB000749
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEdetate trisodium
DescriptionPreservative 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 Number150-38-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(Ethylenedinitrilo)tetraacetic acid trisodium saltChEBI
Edetate trisodiumChEBI
EDTA trisodiumChEBI
Ethylenediaminetetraacetic acid trisodium saltChEBI
N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine] trisodium saltChEBI
Trisodium ethylenediaminetetraacetateChEBI
Trisodium salt OF ethylenediaminetetraacetic acidChEBI
(Ethylenedinitrilo)tetraacetate trisodium saltGenerator
Edetic acid trisodiumGenerator
Ethylenediaminetetraacetate trisodium saltGenerator
Trisodium ethylenediaminetetraacetic acidGenerator
Trisodium salt OF ethylenediaminetetraacetateGenerator
Acetic acid, (ethylenedinitrilo)tetra-, trisodium salt (8CI)manual
Clewat 300Adb_source
Edetate trisodium, USANdb_source
Edta trisodium saltbiospider
Ethylenediamineacetic acid trisodium saltbiospider
Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-, sodium salt (1:3)manual
Limclairdb_source
Nevanaid-b powderbiospider
Sequestrene Na3biospider
Sequestrene trisodiumbiospider
Sequestrene trisodium saltbiospider
Trilon aobiospider
Trisodium edetatedb_source
Trisodium edtabiospider
Trisodium ethylenediamine tetraacetatebiospider
Trisodium hydrogen (ethylenedinitrilo)tetraacetatebiospider
Trisodium hydrogen ethylene diaminetetraacetatebiospider
Trisodium hydrogen ethylenediaminetetraacetatebiospider
Trisodium versenatebiospider
Versene 9db_source
Predicted Properties
PropertyValueSource
Water Solubility124 g/LALOGPS
logP-0.41ALOGPS
logP-5.2ChemAxon
logS-0.46ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)8.13ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area164.17 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity94.86 m³·mol⁻¹ChemAxon
Polarizability25.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H13N2Na3O8
IUPAC nametrisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxymethyl)amino)acetate
InChI IdentifierInChI=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 KeyQZKRHPLGUJDVAR-UHFFFAOYSA-K
Isomeric SMILES[Na+].[Na+].[Na+].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
Average Molecular Weight358.1881
Monoisotopic Molecular Weight358.036499427
Classification
Description Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 33.53%; H 3.66%; N 7.82%; Na 19.25%; O 35.73%DFC
Melting PointMp 300° (monohydrate)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-0fab0d4a201ca7b7af422019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0009000000-0fab0d4a201ca7b7af422019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0009000000-0fab0d4a201ca7b7af422019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-cc566595ec58a07cfad02019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-cc566595ec58a07cfad02019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0009000000-cc566595ec58a07cfad02019-02-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9008
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBGT54-I:BGT56-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDEthylenediaminetetraacetic acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference