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Aluminum;magnesium;2-acetyloxybenzoic acid;pentahydroxide

PubChem CID
6453785
Structure
Aluminum;magnesium;2-acetyloxybenzoic acid;pentahydroxide_small.png
Aluminum;magnesium;2-acetyloxybenzoic acid;pentahydroxide_3D_Structure.png
Molecular Formula
Synonyms
  • 59215-60-0
  • aluminum;magnesium;2-acetyloxybenzoic acid;pentahydroxide
  • Benzoic acid, 2-(acetyloxy)-, mixt. with aluminum hydroxide and magnesium hydroxide
  • Aspirin, aluminum hydroxide, magnesium hydroxide drug combination
  • DTXSID70207963
Molecular Weight
316.48 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
  • Create:
    2006-04-29
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Aluminum;magnesium;2-acetyloxybenzoic acid;pentahydroxide.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

aluminum;magnesium;2-acetyloxybenzoic acid;pentahydroxide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C9H8O4.Al.Mg.5H2O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;;;;;;;/h2-5H,1H3,(H,11,12);;;5*1H2/q;+3;+2;;;;;/p-5
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

YWDPCWSTJDPNGQ-UHFFFAOYSA-I
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(=O)OC1=CC=CC=C1C(=O)O.[OH-].[OH-].[OH-].[OH-].[OH-].[Mg+2].[Al+3]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H13AlMgO9
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

59215-60-0

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • Ascriptin
  • aspirin - aluminum hydroxide - magnesium hydroxide
  • aspirin, aluminum hydroxide, magnesium hydroxide drug combination

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
316.48 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
316.0225371 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
316.0225371 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
68.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
212
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
8
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Pharmacology and Biochemistry

6.1 MeSH Pharmacological Classification

Anti-Inflammatory Agents, Non-Steroidal
Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects. (See all compounds classified as Anti-Inflammatory Agents, Non-Steroidal.)

7 Literature

7.1 Consolidated References

7.2 NLM Curated PubMed Citations

8 Classification

8.1 MeSH Tree

8.2 ChemIDplus

9 Information Sources

  1. ChemIDplus
    Aluminium hydroxide mixture with aspirin and magnesium hydroxide
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0059215600
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    Aluminium hydroxide mixture with aspirin and magnesium hydroxide
    https://comptox.epa.gov/dashboard/DTXSID70207963
  3. Wikidata
    Aluminium hydroxide mixture with aspirin and magnesium hydroxide
    https://www.wikidata.org/wiki/Q83081997
  4. PubChem
  5. 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
    aspirin, aluminum hydroxide, magnesium hydroxide drug combination
    https://www.ncbi.nlm.nih.gov/mesh/67028584
    Anti-Inflammatory Agents, Non-Steroidal
    https://www.ncbi.nlm.nih.gov/mesh/68000894
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