3D model Monosodium etidronate, CAS 29329-71-3, molecular formula C2H7NaO7P2, molar mass 228.01 g/mol
About Monosodium etidronate
Monosodium etidronate is a chemical compound registered under number CAS 29329-71-3, with the molecular formula C2H7NaO7P2, and a molar mass of 228.01 g/mol.
The molecule contains 19 atoms connected by 18 chemical bonds. The full systematic IUPAC name of this compound is sodium hydroxy-(1-hydroxy-1-phosphonoethyl)phosphinate. 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 = 138 Ų, 4 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.
Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.
📜 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.
2 stereo element(s) undefined in the source record (2 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
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
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)
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