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

Name: P,P',P'',P'''-(((Phosphonomethyl)imino)bis(6,1-hexanediylnitrilobis(methylene)))tetrakisphosphonic acid (CAS 34690-00-1) — set di dati chimici completo
Creator: MolGod.org
License: https://molgod.org/copyright/#data

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

Informazioni su 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 è un composto chimico registrato con il numero CAS 34690-00-1, con formula bruta C₁₇H₄₄N₃O₁₅P₅, e massa molare di 685.4 g/mol.

La molecola contiene 84 atomi collegati da 83 legami chimici. Il nome sistematico IUPAC completo di questo composto è [bis[6-[bis(phosphonomethyl)amino]hexyl]amino]methylphosphonic acid. Il modello 3D interattivo qui sopra permette di visualizzare la disposizione spaziale degli atomi — puoi ruotarlo con il mouse, zoomare con la rotellina e passare tra le modalità di visualizzazione scheletro / Ball & Stick / Space Fill.

Dal punto di vista delle proprietà chimico-fisiche, il coefficiente di ripartizione logP = -12.3 (valore negativo, composto idrofilo), superficie polare PSA = 297 Å², 10 donatori e 18 accettori di legami a idrogeno. Questi parametri sono fondamentali per valutare la biodisponibilità e l'interazione con le biomolecole.

I dati chimici di questo composto provengono da PubChem (NIH NLM NCBI), uno dei più grandi database chimici al mondo. Tutte le informazioni sono aggiornate automaticamente e arricchite con le traduzioni delle indicazioni di pericolo GHS conformi al Regolamento CLP (CE 1272/2008). Il modello 3D interattivo e le immagini del visualizzatore sono protetti dal diritto d’autore (© MolGod.org) — condizioni d’uso: molgod.org/copyright/.

Proprietà chimico-fisiche

Molecular formula	C₁₇H₄₄N₃O₁₅P₅
Molar mass	685.4 g/mol
IUPAC	[bis[6-[bis(phosphonomethyl)amino]hexyl]amino]methylphosphonic acid
SMILES	`C(CCCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O`
InChIKey	`YWMWZKYVGNWJPU-UHFFFAOYSA-N`
logP (XLogP3)	-12.3
PSA	297 Å²
HBD / HBA	10 / 18
PubChem CID	CID 118717 ↗

Sicurezza GHS

Avvertenza: Pericolo

GHS05

H314 — Provoca gravi ustioni cutanee e gravi lesioni oculari.

Letteratura scientifica

Related literature

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

📈 Cronologia delle pubblicazioni (numero di articoli: 3)

Altezza della barra = numero di articoli nell'anno. Passa il cursore su una barra per vedere i dettagli.

Fabrication of metal-organic based complex film based on three-valent samarium ions-[bis (phosphonomethyl) amino] methylphosphonic acid (ATMP) for effective corrosion inhibition of mild steel in simulated seawater

Ali Dehghani, Fatemeh Poshtiban, Ghasem Bahlakeh et al. (2020) · Construction and Building Materials

Cytowania: 52$ PaywallDOI ↗

Application of the Kabachnik-Fields and Moedritzer-Irani Procedures for the Preparation of Bis(phosphonomethyl)amino- and Bis[(dimethoxyphosphoryl)-methyl]amino-Terminated Poly(ethylene glycol)

Cédric-Olivier Turrin, Aurélien Hameau, Anne-Marie Caminade (2012) · Synthesis

Cytowania: 9$ PaywallDOI ↗

Selective Adsorption of Molybdenum(VI) and/or Vanadium(V) Using Cross-linked Polystyrene Resins with Bis(2-hydroxyethyl)amino, Bis(carboxymethyl)amino, and Bis(phosphonomethyl)amino Groups

Masato Nishizawa, Toshiro Yokoyama, Tetsuo Kimura et al. (1984) · Bulletin of the Chemical Society of Japan

Cytowania: 12$ PaywallDOI ↗

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

Sinonimi

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

Fonti dei dati

📊 PubChem CID 118717 — NIH
🔬 NIST WebBook — spettroscopia
🌐 Wikidata
💊 ChEMBL — bioattività

Molecole correlate

1,3,5-tris(oxiranylmethyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione (CAS 2451-62-9) CAS 2451-62-9 · C12H15N3O6 Pyrithione zinc (CAS 13463-41-7) CAS 13463-41-7 · C₁₀H₈N₂O₂S₂Zn 4,4'-diaminodiphenylmethane (CAS 101-77-9) CAS 101-77-9 · C13H14N2 2,3-epoxypropan-1-ol (CAS 556-52-5) CAS 556-52-5 · C3H6O2 Quinolin-8-ol (CAS 148-24-3) CAS 148-24-3 · C9H7NO Chlorophacinone (CAS 3691-35-8) CAS 3691-35-8 · C23H15ClO3

📜 Licenza e provenienzaPREDICTED 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

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/118717
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

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 preview

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

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

Scarica il modello 3D

Modello: P,P',P'',P'''-(((Phosphonomethyl)imino)bis(6,1-hexanediylnitrilobis(methylene)))tetrakisphosphonic acid · 34690-00-1
InChIKey: YWMWZKYVGNWJPU-UHFFFAOYSA-N
Licenza: CC BY-SA 4.0 International (diritti sulla fonte indeterminati — non ancora concessa)
Attribuzione: MolGod Scientific — P,P',P'',P'''-(((Phosphonomethyl)imino)bis(6,1-hexanediylnitrilobis(methylene)))tetrakisphosphonic acid (CAS 34690-00-1)
Scheda di licenza e provenienza: P,P',P'',P'''-(((Phosphonomethyl)imino)bis(6,1-hexanediylnitrilobis(methylene)))tetrakisphosphonic acid (CAS 34690-00-1) →
Scheda molecolare MolGod: P,P',P'',P'''-(((Phosphonomethyl)imino)bis(6,1-hexanediylnitrilobis(methylene)))tetrakisphosphonic acid →
Dati di origine: PubChem CID 118717 ↗
Informazioni sul modello: STL generato da MolGod · MolGod STL Exporter build 48804cd20b0d · generato il 2026-10-14
SHA-256 (STL): 3f5d5e0572dbddf1ceada4aaaecff4c46cb0b5c0f30bdeffbf3ca5eab09059b9
MD5 (STL): a5693aa98821984608674ae308f56d76
Identificativo del modello: MG-STL-34690-00-1
Trasformazione: Mesh a sfere e bastoncini MolGod Scientific
Modifiche: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: non ancora pubblicato

📄 Scarica il modello 3D (2 MB)📄 Scarica il modello 3D · ENGRAVED · C H N O P · (48 MB)

Questa licenza si applica alla mesh STL creata da MolGod, non automaticamente al materiale di origine di terzi.