Diethylenetriaminepenta(methylenephosphonic acid)

CAS 15827-60-8  ·  C9H28N3O15P5  ·  MW 573.20 g/mol

正在加载分子...
3D模型Diethylenetriaminepenta(methylenephosphonic acid)，CAS 15827-60-8，分子式C9H28N3O15P5, 摩尔质量 573.20 g/mol

模型视图

  • Diethylenetriaminepenta(methylenephosphonic acid) (CAS 15827-60-8) – 3D球棍模型, MolGod Viewer
    3D球棍模型
  • Diethylenetriaminepenta(methylenephosphonic acid) (CAS 15827-60-8) – 3D骨架模型, MolGod Viewer
    3D骨架模型
  • Diethylenetriaminepenta(methylenephosphonic acid) (CAS 15827-60-8) – 3D空间填充模型, MolGod Viewer
    3D空间填充模型
  • Diethylenetriaminepenta(methylenephosphonic acid) (CAS 15827-60-8) – 二维结构, MolGod Viewer
    二维结构

© 2026 MolGod.org。保留所有权利。 · 图片版权

关于 Diethylenetriaminepenta(methylenephosphonic acid)

Diethylenetriaminepenta(methylenephosphonic acid) 是一种化学品，登记号为 CAS 15827-60-8，分子式为 C9H28N3O15P5，摩尔质量为 573.20 g/mol。

该分子包含 60 个原子，通过 59 个化学键连接。 该化合物的完整系统 IUPAC 名称为 [bis[2-[bis(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid。 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， 分配系数 logP = -15.1 (负值，亲水性化合物)，极性表面积 PSA = 297 Ų，10 个氢键供体和 18 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 formulaC9H28N3O15P5
Molar mass573.20 g/mol
IUPAC[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
SMILESC(CN(CP(=O)(O)O)CP(=O)(O)O)N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
InChIKeyDUYCTCQXNHFCSJ-UHFFFAOYSA-N
logP (XLogP3)-15.1
PSA297 Ų
HBD / HBA10 / 18
PubChem CIDCID 85128 ↗
GHS 安全

信号词: 危险

GHS05
GHS05

H318 — 造成严重眼损伤

科学文献

Brak articles naukowych dla CAS 15827-60-8 w PubMed / OpenAlex / Semantic Scholar.

同义词
15827-60-8 · diethylenetriamine pentamethylene phosphonic acid · Diethylenetriaminepenta(methylenephosphonic) acid · VERSENATE PS · 0Q75589TM3 · SEQUION 40 H 50 · diethylenetriaminepenta(methylenephosphonic acid) · Diethylenetriamine, pentamethylenepentaphosphonic acid · Phosphonic acid, (((phosphonomethyl)imino)bis(2,1-ethanediylnitrilobis(methylene)))tetrakis- · Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis- · DTPMP cpd · DTPMT · RefChem:587398 · DTXCID207775 · diethylenetriaminepenta-(methylenephosphonic acid)
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

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.

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/85128
  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)
Diethylenetriaminepenta(methylenephosphonic acid) (CAS 15827-60-8), C9H28N3O15P5 - 3D ball-and-stick molecular model, engraved element symbols (C H N O P), MolGod STL preview下载图片

MG-STL-15827-60-8-ENGRAVED · 750,722 △ · 36 MB · SHA-256 bdfbf99c0aea3c91

下载 3D 模型 · ENGRAVED · C H N O P

Diethylenetriaminepenta(methylenephosphonic acid) (CAS 15827-60-8), C9H28N3O15P5 - 3D ball-and-stick molecular model, MolGod STL preview下载图片

MG-STL-15827-60-8-NORMAL · 25,344 △ · 1 MB · SHA-256 cd67094ff01fb065

下载 3D 模型

模型
Diethylenetriaminepenta(methylenephosphonic acid) · 15827-60-8
InChIKey
DUYCTCQXNHFCSJ-UHFFFAOYSA-N
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 — Diethylenetriaminepenta(methylenephosphonic acid) (CAS 15827-60-8)
许可与来源记录
Diethylenetriaminepenta(methylenephosphonic acid) (CAS 15827-60-8) →
MolGod 分子记录
Diethylenetriaminepenta(methylenephosphonic acid) →
源数据
PubChem CID 85128 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL)
cd67094ff01fb0657eec7bd7784035db276c0f5a03e7e04e346777453bacec21
MD5 (STL)
360351a912d8eeebd75a2d6e301bb65c
模型标识符
MG-STL-15827-60-8
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。

—