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Hexapotassium dihydrogen [hexane-1,6-diylbis[nitrilobis(methylene)]]tetrakisphosphonate

PubChem CID
90473253
Structure
Hexapotassium dihydrogen [hexane-1,6-diylbis[nitrilobis(methylene)]]tetrakisphosphonate_small.png
Hexapotassium dihydrogen [hexane-1,6-diylbis[nitrilobis(methylene)]]tetrakisphosphonate_3D_Structure.png
Molecular Formula
Synonyms
  • 53473-28-2
  • Hexapotassium dihydrogen [hexane-1,6-diylbis[nitrilobis(methylene)]]tetrakisphosphonate
  • Phosphonic acid, [1,6-hexanediylbis[nitrilobis(methylene)]]tetrakis-,hexapotassium salt
  • Hexapotassium dihydrogen[hexane-1,6-diylbis[nitrilobis(methylene)]]tetrakisphosphonate
Molecular Weight
674.66 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2015-02-16
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Hexapotassium dihydrogen [hexane-1,6-diylbis[nitrilobis(methylene)]]tetrakisphosphonate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

hexapotassium;hydroxy-[N-[5-[[[hydroxy(oxido)phosphoryl]-phosphonatomethylidene]amino]pentyl]-C-phosphonatocarbonimidoyl]phosphinate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C7H18N2O12P4.6K/c10-22(11,12)6(23(13,14)15)8-4-2-1-3-5-9-7(24(16,17)18)25(19,20)21;;;;;;/h1-5H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21);;;;;;/q;6*+1/p-6
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

QRHXOFSAOWEXQV-UHFFFAOYSA-H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C(CCN=C(P(=O)(O)[O-])P(=O)([O-])[O-])CCN=C(P(=O)(O)[O-])P(=O)([O-])[O-].[K+].[K+].[K+].[K+].[K+].[K+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C7H12K6N2O12P4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

53473-28-2

2.3.2 European Community (EC) Number

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
674.66 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
673.7163107 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
673.7163107 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
272 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
619
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
7
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Safety and Hazards

6.1 Hazards Identification

6.1.1 GHS Classification

Note
This chemical does not meet GHS hazard criteria for 100% (8 of 8) of all reports. Pictograms displayed are for < 0.1% (0 of 8) of reports that indicate hazard statements.
GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 8 of 8 companies. For more detailed information, please visit ECHA C&L website.

ECHA C&L Notifications Summary

Aggregated GHS information provided per 8 reports by companies from 1 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria per 8 of 8 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 0 notifications provided by 0 of 8 reports by companies with hazard statement code(s).

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

6.1.2 Hazard Classes and Categories

Not Classified

6.2 Regulatory Information

New Zealand EPA Inventory of Chemical Status
Phosphonic acid, 1,6-hexanediylbisnitrilobis(methylene)tetrakis-, hexapotassium salt: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

7 Classification

7.1 UN GHS Classification

8 Information Sources

  1. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    Hexapotassium dihydrogen [hexane-1,6-diylbis[nitrilobis(methylene)]]tetrakisphosphonate
    https://echa.europa.eu/substance-information/-/substanceinfo/100.053.233
    Hexapotassium dihydrogen [hexane-1,6-diylbis[nitrilobis(methylene)]]tetrakisphosphonate (EC: 258-575-0)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/90978
  2. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  3. Wikidata
    Hexapotassium dihydrogen [hexane-1,6-diylbis[nitrilobis(methylene)]]tetrakisphosphonate
    https://www.wikidata.org/wiki/Q72482254
  4. PubChem
  5. GHS Classification (UNECE)
CONTENTS