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Sodium phytate

PubChem CID
66391
Structure
Sodium phytate_small.png
Molecular Formula
Synonyms
  • Sodium phytate
  • 14306-25-3
  • Phytate persodium
  • Dodecasodium phytate
  • 17211-15-3
Molecular Weight
923.82 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-25
Description
Complexing agent for removal of traces of heavy metal ions. It acts also as a hypocalcemic agent.
See also: Sodium inositol hexaphosphate (annotation moved to); Phytate sodium (annotation moved to).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Sodium phytate.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

dodecasodium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C6H18O24P6.12Na/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;;;;;;;/q;12*+1/p-12
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

KETSPIPODMGOEJ-UHFFFAOYSA-B
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C6H6Na12O24P6
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

17211-15-3

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 ChEMBL ID

2.3.5 DSSTox Substance ID

2.3.6 NCI Thesaurus Code

2.3.7 Nikkaji Number

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • Acid, Phytic
  • Calcium Phytate
  • Hexakisphosphate, Inositol
  • Hexaphosphate, Inositol
  • Inositol Hexakisphosphate
  • Inositol Hexaphosphate
  • Phytate
  • Phytate, Calcium
  • Phytate, Sodium
  • Phytic Acid
  • Phytin
  • Sodium Phytate

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
923.82 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
24
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
923.6447044 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
923.6447044 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
435 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
48
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
749
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
13
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Chemical Classes

3.2.1 Cosmetics

Chelating
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

5 Chemical Vendors

6 Use and Manufacturing

6.1 Uses

6.1.1 Use Classification

Cosmetics -> Chelating
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Note
Pictograms displayed are for 80% (4 of 5) of reports that indicate hazard statements. This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements

H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]

H314 (80%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

H318 (80%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

Precautionary Statement Codes

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, 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 5 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 1 of 5 reports by companies. For more detailed information, please visit ECHA C&L website.

There is 1 notification provided by 4 of 5 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 (80%)

Skin Corr. 1 (80%)

Eye Dam. 1 (80%)

7.2 Regulatory Information

REACH Registered Substance

8 Literature

8.1 Consolidated References

8.2 NLM Curated PubMed Citations

8.3 Springer Nature References

8.4 Chemical Co-Occurrences in Literature

8.5 Chemical-Gene Co-Occurrences in Literature

8.6 Chemical-Disease Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

9.5 Chemical-Gene Co-Occurrences in Patents

10 Biological Test Results

10.1 BioAssay Results

11 Classification

11.1 MeSH Tree

11.2 NCI Thesaurus Tree

11.3 KEGG: Risk Category of Japanese OTC Drugs

11.4 ChemIDplus

11.5 UN GHS Classification

11.6 NORMAN Suspect List Exchange Classification

11.7 EPA DSSTox Classification

11.8 Consumer Product Information Database Classification

11.9 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    Dodecasodium cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)
    https://comptox.epa.gov/dashboard/DTXSID00938091
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. 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
    Myo-Inositol, hexakis(dihydrogen phosphate), dodecasodium salt
    https://chem.echa.europa.eu/100.037.488
    Myo-Inositol, hexakis(dihydrogen phosphate), dodecasodium salt (EC: 241-253-9)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/114450
  5. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  6. Japan Chemical Substance Dictionary (Nikkaji)
  7. NCI Thesaurus (NCIt)
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  8. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  9. Springer Nature
  10. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
  11. PubChem
  12. KEGG
    LICENSE
    Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial license
    https://www.kegg.jp/kegg/legal.html
    Risk category of Japanese OTC drugs
    http://www.genome.jp/kegg-bin/get_htext?br08312.keg
  13. GHS Classification (UNECE)
  14. Consumer Product Information Database (CPID)
    LICENSE
    Copyright (c) 2024 DeLima Associates. All rights reserved. Unless otherwise indicated, all materials from CPID are copyrighted by DeLima Associates. No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.
    https://www.whatsinproducts.com/contents/view/1/6
    Consumer Products Category Classification
    https://www.whatsinproducts.com/
  15. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  16. PATENTSCOPE (WIPO)
CONTENTS