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Phosphocreatine sodium

PubChem CID
71588
Structure
Phosphocreatine sodium_small.png
Phosphocreatine sodium_3D_Structure.png
Molecular Formula
Synonyms
  • phosphocreatine disodium salt
  • 922-32-7
  • Phosphocreatine sodium
  • Creatine phosphate disodium salt
  • disodium;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid
Molecular Weight
255.08 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Phosphocreatine sodium.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C4H10N3O5P.2Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;/q;2*+1/p-2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

RNTXMYSPASRLFT-UHFFFAOYSA-L
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CN(CC(=O)O)C(=NP(=O)([O-])[O-])N.[Na+].[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C4H8N3Na2O5P
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

922-32-7

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
255.08 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
254.99969593 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
254.99969593 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
142 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
259
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
1
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

5 Chemical Vendors

6 Drug and Medication Information

6.1 Clinical Trials

6.1.1 EU Clinical Trials Register

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Note
Pictograms displayed are for 95.5% (42 of 44) of reports that indicate hazard statements. This chemical does not meet GHS hazard criteria for 4.5% (2 of 44) of reports.
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements

H302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]

H312 (95.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]

H315 (95.5%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (95.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H332 (95.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]

H335 (95.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 44 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria per 2 of 44 reports by companies. For more detailed information, please visit ECHA C&L website.

There is 1 notification provided by 42 of 44 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.

7.1.2 Hazard Classes and Categories

Acute Tox. 4 (95.5%)

Acute Tox. 4 (95.5%)

Skin Irrit. 2 (95.5%)

Eye Irrit. 2 (95.5%)

Acute Tox. 4 (95.5%)

STOT SE 3 (95.5%)

7.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Glycine, N-[imino(phosphonoamino)methyl]-N-methyl-, disodium salt
REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
Glycine, N-imino(phosphonoamino)methyl-N-methyl-, disodium 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.

8 Literature

8.1 Chemical Co-Occurrences in Literature

8.2 Chemical-Gene Co-Occurrences in Literature

8.3 Chemical-Disease Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 Chemical Co-Occurrences in Patents

9.3 Chemical-Disease Co-Occurrences in Patents

9.4 Chemical-Gene Co-Occurrences in Patents

10 Classification

10.1 UN GHS Classification

10.2 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    Glycine, N-[imino(phosphonoamino)methyl]-N-methyl-, disodium salt
    https://services.industrialchemicals.gov.au/search-inventory/
  2. 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
    Phosphocreatine, sodium salt
    https://chem.echa.europa.eu/100.011.886
  3. 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/
  4. EU Clinical Trials Register
  5. Wikidata
  6. PubChem
  7. GHS Classification (UNECE)
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS