柠檬酸三钠

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

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3D模型Trisodium citrate，CAS 68-04-2，分子式C₆H₅Na₃O₇, 摩尔质量 258.07 g/mol
关于 柠檬酸三钠

柠檬酸三钠 是一种化学品，登记号为 CAS 68-04-2，分子式为 C₆H₅Na₃O₇，摩尔质量为 258.07 g/mol。

该分子包含 21 个原子，通过 17 个化学键连接。 该化合物的完整系统 IUPAC 名称为 trisodium;2-hydroxypropane-1,2,3-tricarboxylate。 上方的交互式 3D 模型可查看原子的空间排列——您可以用鼠标旋转、用滚轮缩放，并在骨架 / 球棍 (Ball & Stick) / 空间填充 (Space Fill) 显示模式之间切换。

在理化性质方面， 极性表面积 PSA = 141 Ų，1 个氢键供体和 7 个氢键受体。 这些参数对于评估生物利用度以及与生物分子的相互作用至关重要。

该化合物的化学数据来自 PubChem（NIH NLM NCBI），全球最大的化学数据库之一。所有信息均自动更新，并附有符合 CLP 法规（EC 1272/2008）的 GHS 危险说明翻译。交互式3D模型和查看器图像受版权保护（© MolGod.org）——使用条款：molgod.org/copyright/。

理化性质
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 ↗
科学文献

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

同义词
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
数据来源
相关分子
📜 许可与来源PREDICTED 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 preview下载图片

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

下载 3D 模型 · ENGRAVED · C H Na O

trisodium citrate (CAS 68-04-2), C₆H₅Na₃O₇ - 3D ball-and-stick molecular model, MolGod STL preview下载图片

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

下载 3D 模型

模型
trisodium citrate · 68-04-2
InChIKey
HRXKRNGNAMMEHJ-UHFFFAOYSA-K
许可协议
CC BY-SA 4.0 International (来源权利 未确定 — 尚未授予)
署名
MolGod Scientific — trisodium citrate (CAS 68-04-2)
许可与来源记录
trisodium citrate (CAS 68-04-2) →
MolGod 分子记录
trisodium citrate →
源数据
PubChem CID 6224 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL)
77398a4cd9dc72e4d430d907197d2220c55a54395b00f389d9d7a84aceb9fdb9
MD5 (STL)
54de3977336228c5397a0a133e734c41
模型标识符
MG-STL-68-04-2
转换
MolGod Scientific 球棍模型网格
更改
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
尚未发布

本许可适用于 MolGod 创建的 STL 网格，不自动适用于第三方源材料。

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