An official website of the United States government

Almagel

PubChem CID
3080942
Structure
Almagel_small.png
Almagel_3D_Structure.png
Molecular Formula
Synonyms
  • Almagel
  • 76741-95-2
  • DTXSID70227560
  • Benzoic acid, 4-amino-, ethyl ester, mixt. with aluminum hydroxide and magnesium hydroxide
  • aluminum;magnesium;ethyl 4-aminobenzoate;pentahydroxide
Molecular Weight
301.51 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Almagel.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

aluminum;magnesium;ethyl 4-aminobenzoate;pentahydroxide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C9H11NO2.Al.Mg.5H2O/c1-2-12-9(11)7-3-5-8(10)6-4-7;;;;;;;/h3-6H,2,10H2,1H3;;;5*1H2/q;+3;+2;;;;;/p-5
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CCOC(=O)C1=CC=C(C=C1)N.[OH-].[OH-].[OH-].[OH-].[OH-].[Mg+2].[Al+3]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H16AlMgNO7
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

76741-95-2

2.3.2 DSSTox Substance ID

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • Almagel
  • aluminum hydroxide - benzocaine - magnesium hydroxide
  • aluminum hydroxide, benzocaine, magnesium hydroxide drug combination
  • Benzoic acid, 4-amino-, ethyl ester, mixt. with aluminum hydroxide and magnesium hydroxide

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
301.51 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
8
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
301.0592569 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
301.0592569 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
57.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
151
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 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Chemical Co-Occurrences in Literature

6.4 Chemical-Gene Co-Occurrences in Literature

6.5 Chemical-Disease Co-Occurrences in Literature

7 Classification

7.1 MeSH Tree

7.2 ChemIDplus

8 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
  3. PubChem
  4. 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
    aluminum hydroxide, benzocaine, magnesium hydroxide drug combination
    https://www.ncbi.nlm.nih.gov/mesh/67010016
CONTENTS