Trisodium Nitrilotriacetate

CAS 5064-31-3  ·  C₆H₆NNa₃O₆  ·  MW 257.08 g/mol

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3D model Trisodium Nitrilotriacetate, CAS 5064-31-3, molecular formula C₆H₆NNa₃O₆, molar mass 257.08 g/mol
About Trisodium Nitrilotriacetate

Trisodium Nitrilotriacetate is a chemical compound registered under number CAS 5064-31-3, with the molecular formula C₆H₆NNa₃O₆, and a molar mass of 257.08 g/mol.

The molecule contains 22 atoms connected by 18 chemical bonds. The full systematic IUPAC name of this compound is trisodium;2-[bis(carboxylatomethyl)amino]acetate. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 124 Ų, 0 donors and 7 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC₆H₆NNa₃O₆
Molar mass257.08 g/mol
IUPACtrisodium;2-[bis(carboxylatomethyl)amino]acetate
SMILESC(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
InChIKeyDZCAZXAJPZCSCU-UHFFFAOYSA-K
logP (XLogP3)—
PSA124 Ų
HBD / HBA0 / 7
PubChem CIDCID 21152 ↗
GHS safety

Signal word: Warning

GHS07
GHS07
GHS08
GHS08

H351 — Suspected of causing cancer

H302 — Harmful if swallowed

H319 — Causes serious eye irritation

Scientific literature

Related literature

3 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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📈 Publication timeline (number of articles: 3)

2004: number of articles 120042012: number of articles 22012

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
TRISODIUM NITRILOTRIACETATE · 5064-31-3 · Nitrilotriacetic acid trisodium salt · Trisodium NTA · Hampshire NTA · Ntana3 · Sodium nitrilotriacetate · NTA Trisodium salt · Syntron A · Trisodium aminotriacetate · Masquol np 140 · Versene NTA 150 · Versene NTA 335 · Hampshire NTA 150 · Chemcolox 365 powder
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 4 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/21152
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Trisodium Nitrilotriacetate (CAS 5064-31-3), C₆H₆NNa₃O₆ - 3D ball-and-stick molecular model, engraved element symbols (C H N Na O), MolGod STL previewDownload image

MG-STL-5064-31-3-ENGRAVED · 364,828 △ · 17 MB · SHA-256 3f1e7a2624cd3efe

Download 3D model · ENGRAVED · C H N Na O

Trisodium Nitrilotriacetate (CAS 5064-31-3), C₆H₆NNa₃O₆ - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-5064-31-3-NORMAL · 9,056 △ · 442 KB · SHA-256 30a5061d4fa1b218

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Model
Trisodium Nitrilotriacetate · 5064-31-3
InChIKey
DZCAZXAJPZCSCU-UHFFFAOYSA-K
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Trisodium Nitrilotriacetate (CAS 5064-31-3)
License & provenance record
Trisodium Nitrilotriacetate (CAS 5064-31-3) →
MolGod molecule record
Trisodium Nitrilotriacetate →
Source data
PubChem CID 21152 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
30a5061d4fa1b2189d9756bbf8c881a66ab8e5ee5a36ae1081c1f35fa159268b
MD5 (STL)
69065e1aedc7edc7912280b5986b449c
Model identifier
MG-STL-5064-31-3
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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