Showing Compound Trisodium nitrilotriacetate (FDB010423)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:07 UTC

Update date

2018-05-28 23:27:58 UTC

Primary ID

FDB010423

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Trisodium nitrilotriacetate

Description

sodium nitrilotriacetate, also known as nta trisodium salt or trisodium nta, 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). Based on a literature review a significant number of articles have been published on sodium nitrilotriacetate.

CAS Number

5064-31-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Acetic acid, nitrilotri-, trisodium salt	biospider
Acid, nitrilotriacetic	MeSH
Aluminum nitrilotriacetate	MeSH
Cheelox nta-14, -Na3	biospider
Chemcolox 365 powder	biospider
Dysprosium nitrilotriacetate	MeSH
Glycine, N,N-bis(carboxymethyl)-, sodium salt (1:3)	biospider
Glycine, n,n-bis(carboxymethyl)-, trisodium salt	biospider
Hampshire nta	biospider
Hampshire NTA 150	biospider

Showing 1 to 10 of 41 entries

Predicted Properties

Property	Value	Source
Water Solubility	154 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	-2.1	ChemAxon
logS	-0.22	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
pKa (Strongest Basic)	5.58	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	123.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	70.75 m³·mol⁻¹	ChemAxon
Polarizability	14.98 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

C6H6NNa3O6

IUPAC name

trisodium 2-[bis(carboxylatomethyl)amino]acetate

InChI Identifier

InChI=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 Key

DZCAZXAJPZCSCU-UHFFFAOYSA-K

Isomeric SMILES

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

Average Molecular Weight

257.0842

Monoisotopic Molecular Weight

256.988820954

Classification

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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha 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 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	Not Available
Melting Point	Not Available
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	splash10-0a4i-0090000000-f4c2fc433dd90a96c46e	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0090000000-f4c2fc433dd90a96c46e	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0090000000-f4c2fc433dd90a96c46e	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-5af6608016fe80d557c6	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-5af6608016fe80d557c6	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0090000000-5af6608016fe80d557c6	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

21152

Pubchem Substance ID

Not Available

ChEBI ID

25548

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

3773

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

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

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

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Trisodium nitrilotriacetate (FDB010423)

Structure for FDB010423 (Trisodium nitrilotriacetate)