Pentasodium nitrilotris(methylenephosphonate)

CAS 2235-43-0  ·  C₃H₇NNa₅O₉P₃  ·  MW 408.96 g/mol

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3D model Pentasodium nitrilotris(methylenephosphonate), CAS 2235-43-0, molecular formula C₃H₇NNa₅O₉P₃, molar mass 408.96 g/mol
About Pentasodium nitrilotris(methylenephosphonate)

Pentasodium nitrilotris(methylenephosphonate) is a chemical compound registered under number CAS 2235-43-0, with the molecular formula C₃H₇NNa₅O₉P₃, and a molar mass of 408.96 g/mol.

The molecule contains 28 atoms connected by 22 chemical bonds. The full systematic IUPAC name of this compound is pentasodium;[bis(phosphonatomethyl)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 = 190 Ų, 1 donors and 10 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 formulaC₃H₇NNa₅O₉P₃
Molar mass408.96 g/mol
IUPACpentasodium;[bis(phosphonatomethyl)amino]methyl-hydroxyphosphinate
SMILESC(N(CP(=O)([O-])[O-])CP(=O)([O-])[O-])P(=O)(O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKeyOSBMVGFXROCQIZ-UHFFFAOYSA-I
logP (XLogP3)—
PSA190 Ų
HBD / HBA1 / 10
PubChem CIDCID 16697 ↗
GHS safety

Signal word: Warning

GHS07
GHS07
Scientific literature

Related literature

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

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

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

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 6 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/16697
  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)
Pentasodium nitrilotris(methylenephosphonate) (CAS 2235-43-0), C₃H₇NNa₅O₉P₃ - 3D ball-and-stick molecular model, engraved element symbols (C H N Na O P), MolGod STL previewDownload image

MG-STL-2235-43-0-ENGRAVED · 497,384 △ · 24 MB · SHA-256 8da120b5896bcbc4

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

Pentasodium nitrilotris(methylenephosphonate) (CAS 2235-43-0), C₃H₇NNa₅O₉P₃ - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-2235-43-0-NORMAL · 11,360 △ · 555 KB · SHA-256 873228fe3834204a

Download 3D model

Model
Pentasodium nitrilotris(methylenephosphonate) · 2235-43-0
InChIKey
OSBMVGFXROCQIZ-UHFFFAOYSA-I
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Pentasodium nitrilotris(methylenephosphonate) (CAS 2235-43-0)
License & provenance record
Pentasodium nitrilotris(methylenephosphonate) (CAS 2235-43-0) →
MolGod molecule record
Pentasodium nitrilotris(methylenephosphonate) →
Source data
PubChem CID 16697 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
873228fe3834204a6f1aace81a88b7ad52f556c5588e8d04366953ad45f9fc07
MD5 (STL)
31a7c700cda4e28376e9c7e7884da799
Model identifier
MG-STL-2235-43-0
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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