Trisodium citrate

CAS 68-04-2  ·  C₆H₅Na₃O₇  ·  MW 258.07 g/mol

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3D model Trisodium citrate, CAS 68-04-2, molecular formula C₆H₅Na₃O₇, molar mass 258.07 g/mol
About Trisodium citrate

Trisodium citrate is a chemical compound registered under number CAS 68-04-2, with the molecular formula C₆H₅Na₃O₇, and a molar mass of 258.07 g/mol.

The molecule contains 21 atoms connected by 17 chemical bonds. The full systematic IUPAC name of this compound is trisodium;2-hydroxypropane-1,2,3-tricarboxylate. 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 = 141 Ų, 1 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 formulaC₆H₅Na₃O₇
Molar mass258.07 g/mol
IUPACtrisodium;2-hydroxypropane-1,2,3-tricarboxylate
SMILESC(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Na+].[Na+]
InChIKeyHRXKRNGNAMMEHJ-UHFFFAOYSA-K
logP (XLogP3)—
PSA141 Ų
HBD / HBA1 / 7
PubChem CIDCID 6224 ↗
Scientific literature

Brak articles naukowych dla CAS 68-04-2 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
Sodium citrate · 68-04-2 · TRISODIUM CITRATE · Natrocitral · Citrosodine · Citric acid, trisodium salt · Trisodium citrate, anhydrous · sodium citrate, anhydrous · Citnatin · Citrosodina · Citrosodna · Citreme · trisodium-citrate · anhydrous sodium citrate · Anhydrous trisodium citrate
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/6224
  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 citrate (CAS 68-04-2), C₆H₅Na₃O₇ - 3D ball-and-stick molecular model, engraved element symbols (C H Na O), MolGod STL previewDownload image

MG-STL-68-04-2-ENGRAVED · 359,492 △ · 17 MB · SHA-256 159541f4c772113d

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trisodium citrate (CAS 68-04-2), C₆H₅Na₃O₇ - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-68-04-2-NORMAL · 8,640 △ · 422 KB · SHA-256 77398a4cd9dc72e4

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Model
trisodium citrate · 68-04-2
InChIKey
HRXKRNGNAMMEHJ-UHFFFAOYSA-K
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — trisodium citrate (CAS 68-04-2)
License & provenance record
trisodium citrate (CAS 68-04-2) →
MolGod molecule record
trisodium citrate →
Source data
PubChem CID 6224 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
77398a4cd9dc72e4d430d907197d2220c55a54395b00f389d9d7a84aceb9fdb9
MD5 (STL)
54de3977336228c5397a0a133e734c41
Model identifier
MG-STL-68-04-2
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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