NP-MRD: Showing NP-Card for Aluminium sulfate (NP0338044)

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Record Information

Version

2.0

Created at

2024-09-11 13:35:27 UTC

Updated at

2024-09-11 13:35:27 UTC

NP-MRD ID

NP0338044

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aluminium sulfate

Description

Aluminum sulfate, also known as alum or al2(so4)3, belongs to the class of inorganic compounds known as post-transition metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is a post-transition metal. Aluminum sulfate is an extremely strong acidic compound (based on its pKa). Aluminum sulfate is an odorless tasting compound. Outside of the human body,. Aluminum sulfate is a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241219302D          

 17 12  0  0  0  0            999 V2000
   -1.8266   -2.6219    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -1.8266   -0.4415    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0013   -0.4415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -0.4415    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0013   -1.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013    0.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.5598    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0626   -0.5598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.5598    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0626   -1.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    0.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874   -2.5630    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -1.8266    1.7972    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0013    1.7972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    1.7972    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0013    0.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013    2.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
M  CHG  8   1   3   2  -1   4  -1   7  -1   9  -1  12   3  13  -1  15  -1
M  END
> <DATABASE_ID>
NP0338044

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2Al.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6

> <INCHI_KEY>
DIZPMCHEQGEION-UHFFFAOYSA-H

> <FORMULA>
Al2O12S3

> <MOLECULAR_WEIGHT>
342.151

> <EXACT_MASS>
341.818264416

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805291890677037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dialuminium(3+) ion trisulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dialuminium(3+) ion trisulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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      -3.410  -4.894   0.000  0.00  0.00          Al+3
HETATM    2  O   UNK     0      -3.410  -0.824   0.000  0.00  0.00           O-1
HETATM    3  S   UNK     0      -1.869  -0.824   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0      -0.331  -0.824   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -1.869  -2.365   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.869   0.824   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.310  -1.045   0.000  0.00  0.00           O-1
HETATM    8  S   UNK     0       3.850  -1.045   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       5.390  -1.045   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       3.850  -2.584   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.850   0.494   0.000  0.00  0.00           O+0
HETATM   12 Al   UNK     0      -5.390  -4.784   0.000  0.00  0.00          Al+3
HETATM   13  O   UNK     0      -3.410   3.355   0.000  0.00  0.00           O-1
HETATM   14  S   UNK     0      -1.869   3.355   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      -0.331   3.355   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0      -1.869   1.814   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.869   4.894   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    8                                                            
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   13   14                                                            
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   24    0
END

View in JSmol

Synonyms

Value	Source
Al2(so4)3	ChEBI
Alum	ChEBI
Aluminium sesquisulfate	ChEBI
Aluminium sulfate (2:3)	ChEBI
Aluminium sulfate (anh.)	ChEBI
Aluminium sulfate anhydrous	ChEBI
Aluminium(III) sulfate	ChEBI
Aluminum sulfate (2:3)	ChEBI
Aluminum sulfate anhydrous	ChEBI
Aluminum(III) sulfate	ChEBI
Dialuminium trisulfate	ChEBI
Dialuminum trisulfate	ChEBI
Sulfatodialuminium disulfate	ChEBI
Sulfatodialuminum disulfate	ChEBI
Sulfuric acid, aluminium salt (3:2)	ChEBI
Sulfuric acid, aluminum salt (3:2)	ChEBI
Stingose	Kegg
Aluminium sesquisulfuric acid	Generator
Aluminium sesquisulphate	Generator
Aluminium sesquisulphuric acid	Generator
Aluminium sulfuric acid (2:3)	Generator
Aluminium sulphate (2:3)	Generator
Aluminium sulphuric acid (2:3)	Generator
Aluminium sulfuric acid (anh.)	Generator
Aluminium sulphate (anh.)	Generator
Aluminium sulphuric acid (anh.)	Generator
Aluminium sulfuric acid anhydrous	Generator
Aluminium sulphate anhydrous	Generator
Aluminium sulphuric acid anhydrous	Generator
Aluminium(III) sulfuric acid	Generator
Aluminium(III) sulphate	Generator
Aluminium(III) sulphuric acid	Generator
Aluminum sulfuric acid (2:3)	Generator
Aluminum sulphate (2:3)	Generator
Aluminum sulphuric acid (2:3)	Generator
Aluminum sulfuric acid anhydrous	Generator
Aluminum sulphate anhydrous	Generator
Aluminum sulphuric acid anhydrous	Generator
Aluminum(III) sulfuric acid	Generator
Aluminum(III) sulphate	Generator
Aluminum(III) sulphuric acid	Generator
Dialuminium trisulfuric acid	Generator
Dialuminium trisulphate	Generator
Dialuminium trisulphuric acid	Generator
Dialuminum trisulfuric acid	Generator
Dialuminum trisulphate	Generator
Dialuminum trisulphuric acid	Generator
Sulfatodialuminium disulfuric acid	Generator
Sulphatodialuminium disulphate	Generator
Sulphatodialuminium disulphuric acid	Generator
Sulfatodialuminum disulfuric acid	Generator
Sulphatodialuminum disulphate	Generator
Sulphatodialuminum disulphuric acid	Generator
Sulfate, aluminium salt (3:2)	Generator
Sulphate, aluminium salt (3:2)	Generator
Sulphuric acid, aluminium salt (3:2)	Generator
Sulfate, aluminum salt (3:2)	Generator
Sulphate, aluminum salt (3:2)	Generator
Sulphuric acid, aluminum salt (3:2)	Generator
Aluminum sulfuric acid	Generator
Aluminum sulphate	Generator
Aluminum sulphuric acid	Generator
Potassium alum	MeSH
Aluminum potassium disulfate dodecahydrate	MeSH
Alum, potassium	MeSH
Aluminum hydrogen sulfate	MeSH
Aluminum potassium sulfate dodecahydrate	MeSH
Aluminium potassium sulfate 12-hydrate	MeSH
Aluminium potassium sulfate hydrate (1:1:2:12)	MeSH
Aluminum potassium sulfate	MeSH
Potassium aluminum sulfate	MeSH
Aluminum sulfate	ChEBI
Aluminium sulfuric acid	Generator
Aluminium sulphate	Generator
Aluminium sulphuric acid	Generator

Chemical Formula

Al₂O₁₂S₃

Average Mass

342.1510 Da

Monoisotopic Mass

341.81826 Da

IUPAC Name

dialuminium(3+) ion trisulfate

Traditional Name

dialuminium(3+) ion trisulfate

CAS Registry Number

Not Available

SMILES

[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

InChI Identifier

InChI=1S/2Al.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6

InChI Key

DIZPMCHEQGEION-UHFFFAOYSA-H

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as post-transition metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is a post-transition metal.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Post-transition metal oxoanionic compounds

Sub Class

Post-transition metal sulfates

Direct Parent

Post-transition metal sulfates

Alternative Parents

Substituents

Post-transition metal sulfate
Inorganic post-transition metal salt
Inorganic oxide
Inorganic salt

Molecular Framework

Not Available

External Descriptors

aluminium sulfate (CHEBI:74768 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.84	ChemAxon
pKa (Strongest Acidic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	11.53 m³·mol⁻¹	ChemAxon
Polarizability	5.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034734

DrugBank ID

DB11239

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013276

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aluminium sulfate

METLIN ID

Not Available

PubChem Compound

24850

PDB ID

Not Available

ChEBI ID

74768

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Aluminium sulfate (NP0338044)

MOL for NP0338044 (Aluminium sulfate)

3D MOL for NP0338044 (Aluminium sulfate)

3D SDF for NP0338044 (Aluminium sulfate)

3D-SDF for NP0338044 (Aluminium sulfate)

PDB for NP0338044 (Aluminium sulfate)

3D PDB for NP0338044 (Aluminium sulfate)

SMILES for NP0338044 (Aluminium sulfate)

INCHI for NP0338044 (Aluminium sulfate)

Structure for NP0338044 (Aluminium sulfate)

3D Structure for NP0338044 (Aluminium sulfate)