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Showing NP-Card for Aluminium hydroxide (NP0337162)

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Record Information
Version2.0
Created at2024-09-11 09:35:06 UTC
Updated at2024-09-11 09:35:06 UTC
NP-MRD IDNP0337162
Secondary Accession NumbersNone
Natural Product Identification
Common NameAluminium hydroxide
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337162 (Aluminium hydroxide)


  Mrv0541 02241216312D          

  4  0  0  0  0  0            999 V2000
  -98.4898    2.5253    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   98.4898   -2.5253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   47.9823   -2.5253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5253   -2.5253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
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3D MOL for NP0337162 (Aluminium hydroxide)

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3D SDF for NP0337162 (Aluminium hydroxide)

  Mrv0541 02241216312D          

  4  0  0  0  0  0            999 V2000
  -98.4898    2.5253    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   98.4898   -2.5253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   47.9823   -2.5253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5253   -2.5253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
> <DATABASE_ID>
NP0337162

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[OH-].[OH-].[OH-].[Al+3]

> <INCHI_IDENTIFIER>
InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3

> <INCHI_KEY>
WNROFYMDJYEPJX-UHFFFAOYSA-K

> <FORMULA>
AlH3O3

> <MOLECULAR_WEIGHT>
78.0036

> <EXACT_MASS>
77.989757403

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion trihydroxide

> <JCHEM_LOGP>
1.4499999999999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.7

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7999999999999998

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion trihydroxide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337162 (Aluminium hydroxide)
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PDB for NP0337162 (Aluminium hydroxide)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Al   UNK     0    -183.848   4.714   0.000  0.00  0.00          Al+3
HETATM    2  O   UNK     0     183.848  -4.714   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0      89.567  -4.714   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -4.714  -4.714   0.000  0.00  0.00           O-1
MASTER        0    0    0    0    0    0    0    0    4    0    0    0
END

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3D PDB for NP0337162 (Aluminium hydroxide)
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SMILES for NP0337162 (Aluminium hydroxide)
[OH-].[OH-].[OH-].[Al+3]
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INCHI for NP0337162 (Aluminium hydroxide)
InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3
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View in JSmol
Synonyms
ValueSource
Al(OH)3ChEBI
AluminiumhydroxidChEBI
Aluminum hydroxide, driedKegg
Dried aluminum hydroxide gelKegg
ALterna gelKegg
DialumeKegg
Hydrated aluminaMeSH
NephroxMeSH
RocgelMeSH
AlugelMeSH
BrasivilMeSH
Hydroxide, aluminumMeSH
AmphojelMeSH
Alumina, hydratedMeSH
PepsamerMeSH
AlgeldrateMeSH
AlhydrogelMeSH
AldroxMeSH
BasalgelMeSH
Aluminum hydroxideChEBI
Algeldrate chefaro brandMeSH
Axcan brand OF algeldrateMeSH
Roques brand OF algeldrateMeSH
SmithKline beecham brand OF algeldrateMeSH
Algeldrate axcan brandMeSH
Algeldrate roques brandMeSH
Algeldrate whitehall brandMeSH
Algeldrate wyeth brandMeSH
Stiefel brand OF algeldrateMeSH
Algeldrate atlas brandMeSH
Atlas brand OF algeldrateMeSH
chefaro Brand OF algeldrateMeSH
Rhône poulenc rorer brand OF algeldrateMeSH
Wyeth brand OF algeldrateMeSH
Algeldrate stiefel brandMeSH
Rhône-poulenc rorer brand OF algeldrateMeSH
Sanofi winthrop brand OF algeldrateMeSH
Whitehall brand OF algeldrateMeSH
Dried aluminum hydroxide gel fine granulesKEGG
Chemical FormulaAlH3O3
Average Mass78.0036 Da
Monoisotopic Mass77.98976 Da
IUPAC Namealuminium(3+) ion trihydroxide
Traditional Namealuminium(3+) ion trihydroxide
CAS Registry NumberNot Available
SMILES
[OH-].[OH-].[OH-].[Al+3]
InChI Identifier
InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3
InChI KeyWNROFYMDJYEPJX-UHFFFAOYSA-K
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as post-transition metal hydroxides. These are inorganic compounds in which the largest oxoanion is hydroxide, and in which the heaviest atom not in an oxoanion is a post-transition metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassPost-transition metal oxoanionic compounds  
Sub ClassPost-transition metal hydroxides  
Direct ParentPost-transition metal hydroxides  
Alternative Parents
Substituents
  • Post-transition metal hydroxide
    • 

  • Inorganic post-transition metal salt
    • 

  • Inorganic hydride
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.45ChemAxon
pKa (Strongest Acidic)15.7ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB06723  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013295  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC13391  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAluminum_Hydroxide  
METLIN IDNot Available
PubChem Compound10176082  
PDB IDNot Available
ChEBI ID33130  
Good Scents IDNot Available
References
General ReferencesNot Available