(((phosphonomethyl)imino)bis((ethylenenitrilo)bis(methylene)))tetrakisphosphonic acid, sodium salt

CAS 22042-96-2  ·  C9H27N3NaO15P5  ·  MW 595.18 g/mol

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3D model (((phosphonomethyl)imino)bis((ethylenenitrilo)bis(methylene)))tetrakisphosphonic acid, sodium salt, CAS 22042-96-2, molecular formula C9H27N3NaO15P5, molar mass 595.18 g/mol
About (((phosphonomethyl)imino)bis((ethylenenitrilo)bis(methylene)))tetrakisphosphonic acid, sodium salt

(((phosphonomethyl)imino)bis((ethylenenitrilo)bis(methylene)))tetrakisphosphonic acid, sodium salt is a chemical compound registered under number CAS 22042-96-2, with the molecular formula C9H27N3NaO15P5, and a molar mass of 595.18 g/mol.

The molecule contains 60 atoms connected by 59 chemical bonds. The full systematic IUPAC name of this compound is sodium [2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methyl-hydroxyphosphinate. 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 = 300 Ų, 9 donors and 18 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 formulaC9H27N3NaO15P5
Molar mass595.18 g/mol
IUPACsodium [2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methyl-hydroxyphosphinate
SMILESC(CN(CP(=O)(O)O)CP(=O)(O)O)N(CCN(CP(=O)(O)O)CP(=O)(O)[O-])CP(=O)(O)O.[Na+]
InChIKeyODBPOHVSVJZQRX-UHFFFAOYSA-M
logP (XLogP3)—
PSA300 Ų
HBD / HBA9 / 18
PubChem CIDCID 23692758 ↗
GHS safety

Signal word: Warning

GHS05
GHS05
GHS07
GHS07
Scientific literature

Related literature

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

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

Synonyms
Diethylenetriaminepenta(methylenephosphonic acid), sodium salt · Dequest 2066 · (((Phosphonomethyl)imino)bis((ethylenenitrilo)bis(methylene)))tetrakisphosphonic acid, sodium salt · [[(phosphonomethyl)imino]bis[(ethylenenitrilo)bis(methylene)]]tetrakisphosphonic acid, sodium salt · RefChem:389430 · 22042-96-2 · Wayplex 55S · 94987-76-5 · Diethylenetriaminepenta(methylenephosphonic acid) xsodium salt · Sequion 40Na32 · Briquest 543-33S · Dequest 2066 deflocculant and sequestrant · Sodium (((phosphonomethyl)imino)bis(2,1-ethanediylnitrilobis(methylene)))tetrakisphosphonate · Sodium [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakisphosphonate · EINECS 244-751-4
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 2 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.

1 stereo element(s) undefined in the source record (1 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

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/23692758
  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)
(((phosphonomethyl)imino)bis((ethylenenitrilo)bis(methylene)))tetrakisphosphonic acid, sodium salt (CAS 22042-96-2), C9H27N3NaO15P5 - 3D ball-and-stick molecular model, engraved element symbols (C H N Na O P), MolGod STL previewDownload image

MG-STL-22042-96-2-ENGRAVED · 782,598 △ · 37 MB · SHA-256 cb75161380105c89

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(((phosphonomethyl)imino)bis((ethylenenitrilo)bis(methylene)))tetrakisphosphonic acid, sodium salt (CAS 22042-96-2), C9H27N3NaO15P5 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-22042-96-2-NORMAL · 25,248 △ · 1 MB · SHA-256 6bb30e4f2d0f05c3

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Model
(((phosphonomethyl)imino)bis((ethylenenitrilo)bis(methylene)))tetrakisphosphonic acid, sodium salt · 22042-96-2
InChIKey
ODBPOHVSVJZQRX-UHFFFAOYSA-M
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — (((phosphonomethyl)imino)bis((ethylenenitrilo)bis(methylene)))tetrakisphosphonic acid, sodium salt (CAS 22042-96-2)
License & provenance record
(((phosphonomethyl)imino)bis((ethylenenitrilo)bis(methylene)))tetrakisphosphonic acid, sodium salt (CAS 22042-96-2) →
MolGod molecule record
(((phosphonomethyl)imino)bis((ethylenenitrilo)bis(methylene)))tetrakisphosphonic acid, sodium salt →
Source data
PubChem CID 23692758 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
6bb30e4f2d0f05c351ce9452be4a7a6457adbbae0c07a841409998948090055c
MD5 (STL)
90441a985c7f4afa3a47c7dd0c31157e
Model identifier
MG-STL-22042-96-2
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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