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Aluminum zirconium tetrachlorohydrate

PubChem CID
23109810
Structure
Aluminum zirconium tetrachlorohydrate_small.png
Molecular Formula
Synonyms
  • Aluminum zirconium tetrachlorohydrate
  • 98106-52-6
  • EINECS 308-573-1
  • UNII-J9263IGL6S
  • J9263IGL6S
Molecular Weight
545.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Aluminum zirconium tetrachlorohydrate.png

1.2 3D Status

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

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tetraaluminum;zirconium(4+);tetrachloride;dodecahydroxide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/4Al.4ClH.12H2O.Zr/h;;;;4*1H;12*1H2;/q4*+3;;;;;;;;;;;;;;;;;+4/p-16
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

VGXPYLCBMMMTKL-UHFFFAOYSA-A
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Al+3].[Al+3].[Al+3].[Al+3].[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

Al4Cl4H12O12Zr
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

98106-52-6

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 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
545.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
543.736189 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
541.739139 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
12 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
0
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
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
21
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

3.2 Chemical Classes

3.2.1 Cosmetics

Antiperspirant; Deodorant; Astringent
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

EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125

6.1.1 Use Classification

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

6.1.2 Household Products

Household & Commercial/Institutional Products

Information on 9 consumer products that contain Tetraaluminium zirconium tetrachloride dodecahydroxide in the following categories is provided:

• Personal Care

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

7.1.2 Hazard Classes and Categories

Not Classified

7.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Aluminium zirconium chloride hydroxide (Al4ZrCl4(OH)12)

7.3 Other Safety Information

Chemical Assessment

Evaluation - Use of aluminium in antiperspirants

IMAP assessments - Aluminium zirconium chloride hydroxides: Human health tier II assessment

8 Literature

8.1 Consolidated References

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 ChemIDplus

10.2 UN GHS Classification

10.3 EPA CPDat Classification

10.4 NORMAN Suspect List Exchange Classification

10.5 EPA DSSTox Classification

10.6 Consumer Product Information Database Classification

10.7 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    Aluminium zirconium chloride hydroxide (Al4ZrCl4(OH)12)
    https://services.industrialchemicals.gov.au/search-assessments/
    Aluminium zirconium chloride hydroxide (Al4ZrCl4(OH)12)
    https://services.industrialchemicals.gov.au/search-inventory/
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    Aluminum zirconium tetrachlorohydrate
    https://comptox.epa.gov/dashboard/DTXSID301021349
    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
    Tetraaluminium zirconium tetrachloride dodecahydroxide
    https://echa.europa.eu/substance-information/-/substanceinfo/100.098.650
    Tetraaluminium zirconium tetrachloride dodecahydroxide (EC: 308-573-1)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/2407
  5. 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
    Tetraaluminium zirconium tetrachloride dodecahydroxide
    https://www.whatsinproducts.com/chemicals/view/1/3347/098106-52-6
    Consumer Products Category Classification
    https://www.whatsinproducts.com/
  6. EPA Chemical and Products Database (CPDat)
  7. 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/
  8. Wikidata
    Aluminum zirconium tetrachlorohydrate
    https://www.wikidata.org/wiki/Q126605291
  9. PubChem
  10. GHS Classification (UNECE)
  11. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS