Edetate sodium tetrahydrate

CAS 13235-36-4 · NA₄EDTA·4H₂O · MW 452.23 g/mol

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ball-and-stick 3D model
skeletal 3D model
space-filling 3D model
2D structure

About Edetate sodium tetrahydrate

Edetate sodium tetrahydrate is a chemical compound registered under number CAS 13235-36-4, with the molecular formula NA₄EDTA·4H₂O, and a molar mass of 452.23 g/mol.

The molecule contains 48 atoms connected by 39 chemical bonds. The full systematic IUPAC name of this compound is tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrahydrate. 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 = 171 Å², 4 donors and 14 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 formula	NA₄EDTA·4H₂O
Molar mass	452.23 g/mol
IUPAC	tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrahydrate
SMILES	`C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.O.O.O.[Na+].[Na+].[Na+].[Na+]`
InChIKey	`XFLNVMPCPRLYBE-UHFFFAOYSA-J`
logP (XLogP3)	—
PSA	171 Å²
HBD / HBA	4 / 14
PubChem CID	CID 23287279 ↗

GHS safety

Signal word: Warning

GHS07

H302 — Harmful if swallowed

H315 — Causes skin irritation

H319 — Causes serious eye irritation

H335 — May cause respiratory irritation

Scientific literature

Brak articles naukowych dla CAS 13235-36-4 w PubMed / OpenAlex / Semantic Scholar.

Synonyms

13235-36-4 · Tetrasodium ethylenediaminetetraacetate tetrahydrate · Edetate sodium tetrahydrate · edta tetrasodium tetrahydrate · L13NHD21X6 · NA4EDTA.4H2O · VERSENE 220E · tetrasodium edta tetrahydrate · Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl)-, tetrasodium salt, tetrahydrate · Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-, sodium salt, hydrate (1:4:4) · GLYCINE, N,N'-1,2-ETHANEDIYLBIS(N-(CARBOXYMETHYL)-, SODIUM SALT, HYDRATE (1:4:4) · Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-, tetrasodium salt, tetrahydrate · RefChem:590573 · Ethylenediaminetetraacetic acid tetrasodium salt, tetrahydrate · Glycine, N,N'1,2ethanediylbis(N(carboxymethyl), tetrasodium salt, tetrahydrate

Data sources

📊 PubChem CID 23287279 — NIH
🔬 NIST WebBook — spectroscopy
🌐 Wikidata
💊 ChEMBL — bioactivity

Related molecules

Bis(2-ethylhexyl) phthalate (CAS 117-81-7) CAS 117-81-7 · C24H38O4 Adrenaline (epinephrine) (CAS 51-43-4) CAS 51-43-4 · C9H13NO3 Sodium (CAS 7440-23-5) CAS 7440-23-5 · Na Paracetamol (acetaminophen) (CAS 103-90-2) CAS 103-90-2 · C8H9NO2 Acetic anhydride (CAS 108-24-7) CAS 108-24-7 · C4H6O3 Naphthalene (CAS 91-20-3) CAS 91-20-3 · C10H8

📜 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 9 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

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
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
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
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
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
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
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/23287279
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)

ENGRAVEDNORMAL

Edetate sodium tetrahydrate (CAS 13235-36-4), NA4EDTA·4H2O - 3D ball-and-stick molecular model, engraved element symbols (N A E D T H O), MolGod STL preview

MG-STL-13235-36-4-ENGRAVED · 693,726 △ · 33 MB · SHA-256 89efc5d4a7d6fc1c

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Edetate sodium tetrahydrate (CAS 13235-36-4), NA4EDTA·4H2O - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-13235-36-4-NORMAL · 19,488 △ · 952 KB · SHA-256 fba9cd4f361e98af

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Model: Edetate sodium tetrahydrate · 13235-36-4
InChIKey: XFLNVMPCPRLYBE-UHFFFAOYSA-J
License: CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution: MolGod Scientific — Edetate sodium tetrahydrate (CAS 13235-36-4)
License & provenance record: Edetate sodium tetrahydrate (CAS 13235-36-4) →
MolGod molecule record: Edetate sodium tetrahydrate →
Source data: PubChem CID 23287279 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): fba9cd4f361e98afdfde41407d333b10d99cfe158c491af25fa13ac2bed18b45
MD5 (STL): 319f1a941e22fa4b721501461cf9dd71
Model identifier: MG-STL-13235-36-4
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

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