P,P',P'',P'''-(((Phosphonomethyl)imino)bis(6,1-hexanediylnitrilobis(methylene)))tetrakisphosphonic acid

CAS 34690-00-1  ·  C17H44N3O15P5  ·  MW 685.4 g/mol

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3D model P,P',P'',P'''-(((Phosphonomethyl)imino)bis(6,1-hexanediylnitrilobis(methylene)))tetrakisphosphonic acid, CAS 34690-00-1, molecular formula C17H44N3O15P5, molar mass 685.4 g/mol
About P,P',P'',P'''-(((Phosphonomethyl)imino)bis(6,1-hexanediylnitrilobis(methylene)))tetrakisphosphonic acid

P,P',P'',P'''-(((Phosphonomethyl)imino)bis(6,1-hexanediylnitrilobis(methylene)))tetrakisphosphonic acid is a chemical compound registered under number CAS 34690-00-1, with the molecular formula C17H44N3O15P5, and a molar mass of 685.4 g/mol.

The molecule contains 84 atoms connected by 83 chemical bonds. The full systematic IUPAC name of this compound is [bis[6-[bis(phosphonomethyl)amino]hexyl]amino]methylphosphonic acid. 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, the partition coefficient logP = -12.3 (negative value, a hydrophilic compound), polar surface area PSA = 297 Ų, 10 donors and 18 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 formulaC17H44N3O15P5
Molar mass685.4 g/mol
IUPAC[bis[6-[bis(phosphonomethyl)amino]hexyl]amino]methylphosphonic acid
SMILESC(CCCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
InChIKeyYWMWZKYVGNWJPU-UHFFFAOYSA-N
logP (XLogP3)-12.3
PSA297 Ų
HBD / HBA10 / 18
PubChem CIDCID 118717 ↗
GHS safety

Signal word: Danger

GHS05
GHS05

H314 — Causes severe skin burns and eye damage

Scientific literature

Related literature

3 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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📈 Publication timeline (number of articles: 3)

1984: number of articles 119842012: number of articles 120122020: number of articles 12020

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Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
PHO21X9SHC · BHTPMP · BRIQUEST 5123-45A · (((Phosphonomethyl)imino)bis(hexamethylenenitrilobis(methylene)))tetrakisphosphonic acid · (DIHEXYLTRIAMINEPENTA(METHYLENEPHOSPHONIC ACID)) · TRIAMINODIHEXYLENEPENTAKIS(METHYLENEPHOSPHONIC ACID) · BIS(HEXAMETHYLENETRIAMINE)PENTA(METHYLENEPHOSPHONIC ACID) · DIHEXAMETHYLENETRIAMINEPENTAKIS(METHYLENEPHOSPHONIC ACID) · N-(6-AMINOHEXYL)-1,6-HEXANEDIAMINE PENTA (METHYLENE PHOSPHONIC ACID) · [[(Phosphonomethyl)imino]bis[hexamethylenenitrilobis(methylene)]]tetrakisphosphonic acid · RefChem:857864 · 34690-00-1 · [bis[6-[bis(phosphonomethyl)amino]hexyl]amino]methylphosphonic acid · UNII-PHO21X9SHC · EINECS 252-156-6
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

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/118717
  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)
P,P',P'',P'''-(((Phosphonomethyl)imino)bis(6,1-hexanediylnitrilobis(methylene)))tetrakisphosphonic acid (CAS 34690-00-1), C17H44N3O15P5 - 3D ball-and-stick molecular model, engraved element symbols (C H N O P), MolGod STL previewDownload image

MG-STL-34690-00-1-ENGRAVED · 1,005,610 △ · 48 MB · SHA-256 4e345bc1086a7aa9

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P,P',P'',P'''-(((Phosphonomethyl)imino)bis(6,1-hexanediylnitrilobis(methylene)))tetrakisphosphonic acid (CAS 34690-00-1), C17H44N3O15P5 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-34690-00-1-NORMAL · 35,328 △ · 2 MB · SHA-256 3f5d5e0572dbddf1

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Model
P,P',P'',P'''-(((Phosphonomethyl)imino)bis(6,1-hexanediylnitrilobis(methylene)))tetrakisphosphonic acid · 34690-00-1
InChIKey
YWMWZKYVGNWJPU-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — P,P',P'',P'''-(((Phosphonomethyl)imino)bis(6,1-hexanediylnitrilobis(methylene)))tetrakisphosphonic acid (CAS 34690-00-1)
License & provenance record
P,P',P'',P'''-(((Phosphonomethyl)imino)bis(6,1-hexanediylnitrilobis(methylene)))tetrakisphosphonic acid (CAS 34690-00-1) →
MolGod molecule record
P,P',P'',P'''-(((Phosphonomethyl)imino)bis(6,1-hexanediylnitrilobis(methylene)))tetrakisphosphonic acid →
Source data
PubChem CID 118717 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
3f5d5e0572dbddf1ceada4aaaecff4c46cb0b5c0f30bdeffbf3ca5eab09059b9
MD5 (STL)
a5693aa98821984608674ae308f56d76
Model identifier
MG-STL-34690-00-1
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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