Edetate Tripotassium

Name: Edetate Tripotassium (CAS 17572-97-3) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 17572-97-3 · C₁₀H₁₃K₃N₂O₈ · MW 406.51 g/mol

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二维结构

关于 Edetate Tripotassium

Edetate Tripotassium 是一种化学品，登记号为 CAS 17572-97-3，分子式为 C₁₀H₁₃K₃N₂O₈，摩尔质量为 406.51 g/mol。

该分子包含 36 个原子，通过 32 个化学键连接。该化合物的完整系统 IUPAC 名称为 tripotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate。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 = 164 Å²，1 个氢键供体和 10 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 formula	C₁₀H₁₃K₃N₂O₈
Molar mass	406.51 g/mol
IUPAC	tripotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate
SMILES	`C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[K+].[K+].[K+]`
InChIKey	`FYZXEMANQYHCFX-UHFFFAOYSA-K`
logP (XLogP3)	—
PSA	164 Å²
HBD / HBA	1 / 10
PubChem CID	CID 62717 ↗

GHS 安全

信号词: 警告

GHS07

GHS08

H373 — 长期或反复接触可能对器官造成伤害(说明已知的所有受影响器官) (说明接触途径――如已确证无其他接触途径造成这一危害)

科学文献

Brak articles naukowych dla CAS 17572-97-3 w PubMed / OpenAlex / Semantic Scholar.

同义词

17572-97-3 · Edetate tripotassium · Tripotassium EDTA · Tripotassium hydrogen ethylenediaminetetraacetate · EDTA tripotassium salt · Ethylenediaminetetraacetic acid tripotassium salt · Sequestrene 50K3 · Tripotassium ethylenediaminetetraacetate · EINECS 241-543-5 · KIA5203U1H · Acetic acid, (ethylenedinitrilo)tetra-, tripotassium salt · EC 241-543-5 · Ethylenediaminetetraacetic acid, tripotassium salt · N,N'-1,2-Ethanediylbis(N-(carboxymethyl)glycine), tripotassium salt · Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl)-, tripotassium salt

数据来源

📊 PubChem CID 62717 — NIH
🔬 NIST WebBook — 光谱
🌐 Wikidata
💊 ChEMBL — 生物活性

📜 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

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
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/62717
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)

ENGRAVEDNORMAL

Edetate Tripotassium (CAS 17572-97-3), C₁₀H₁₃K₃N₂O₈ - 3D ball-and-stick molecular model, engraved element symbols (C H K N O), MolGod STL preview

MG-STL-17572-97-3-ENGRAVED · 539,272 △ · 26 MB · SHA-256 c7859662349a0a60

下载 3D 模型 · ENGRAVED · C H K N O

Edetate Tripotassium (CAS 17572-97-3), C₁₀H₁₃K₃N₂O₈ - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-17572-97-3-NORMAL · 14,976 △ · 731 KB · SHA-256 663eb6f45498ffe4

下载 3D 模型

模型: Edetate Tripotassium · 17572-97-3
InChIKey: FYZXEMANQYHCFX-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 — Edetate Tripotassium (CAS 17572-97-3)
许可与来源记录: Edetate Tripotassium (CAS 17572-97-3) →
MolGod 分子记录: Edetate Tripotassium →
源数据: PubChem CID 62717 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL): 663eb6f45498ffe4900e2a3bebce9f485675f51317ebe1d399d946ef16429fda
MD5 (STL): dfad6ea643338dbe87733e43f9982512
模型标识符: MG-STL-17572-97-3
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

📄 下载 3D 模型 (731 KB)📄 下载 3D 模型 · ENGRAVED · C H K N O · (26 MB)

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