TRISODIUM NITRILOTRIACETATE (CHEM007765)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:30:00 UTC
Update Date2016-11-09 01:13:40 UTC
Accession NumberCHEM007765
Identification
Common NameTRISODIUM NITRILOTRIACETATE
ClassSmall Molecule
DescriptionAn organic sodium salt composed of sodium and nitrilotriacetate ions in a 3:1 ratio.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N,N-Bis(carboxymethyl)glycine, trisodium saltChEBI
Nitrilotriacetic acid sodium saltChEBI
NTA trisodium saltChEBI
Trisodium aminotriacetateChEBI
Trisodium N,N-bis(carboxymethyl)glycinateChEBI
Trisodium nitrilotriacetateChEBI
Trisodium ntaChEBI
Nitrilotriacetate sodium saltGenerator
Trisodium aminotriacetic acidGenerator
Trisodium N,N-bis(carboxymethyl)glycinic acidGenerator
Trisodium nitrilotriacetic acidGenerator
Sodium nitrilotriacetic acidGenerator
Acid, nitrilotriaceticMeSH
Aluminum nitrilotriacetateMeSH
Dysprosium nitrilotriacetateMeSH
Nitrilotriacetate, aluminumMeSH
Nitrilotriacetate, dysprosiumMeSH
Nitrilotriacetate, trisodiumMeSH
Nitrilotriacetic acidMeSH
Chemical FormulaC6H6NNa3O6
Average Molecular Mass257.084 g/mol
Monoisotopic Mass256.989 g/mol
CAS Registry Number5064-31-3
IUPAC Nametrisodium 2-[bis(carboxylatomethyl)amino]acetate
Traditional Nametrisodium nitrilotriacetate
SMILES[Na+].[Na+].[Na+].[O-]C(=O)CN(CC([O-])=O)CC([O-])=O
InChI IdentifierInChI=1S/C6H9NO6.3Na/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;/q;3*+1/p-3
InChI KeyDZCAZXAJPZCSCU-UHFFFAOYSA-K
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Carboxylic acid salt
  • Tertiary amine
  • Tertiary aliphatic amine
  • Amino acid
  • Carboxylic acid
  • Organic alkali metal salt
  • Organic salt
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic sodium salt
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility154 g/LALOGPS
logP-0.17ALOGPS
logP-2.1ChemAxon
logS-0.22ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)5.58ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area123.63 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity70.75 m³·mol⁻¹ChemAxon
Polarizability14.98 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-f4c2fc433dd90a96c46eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-f4c2fc433dd90a96c46eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0090000000-f4c2fc433dd90a96c46eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-5af6608016fe80d557c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-5af6608016fe80d557c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0090000000-5af6608016fe80d557c6Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0303313
FooDB IDFDB010423
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID19891
ChEBI ID132766
PubChem Compound ID21152
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18970852
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=26164753
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=2766028
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=3203320
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=3932279
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=3932280
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=3957175
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=4006078
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=547022
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=6541628
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=6582331
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=6890022
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=7257095