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Showing NP-Card for Ammonium sulfate (NP0337988)

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Record Information
Version2.0
Created at2024-09-11 13:20:49 UTC
Updated at2024-09-11 13:20:49 UTC
NP-MRD IDNP0337988
Secondary Accession NumbersNone
Natural Product Identification
Common NameAmmonium sulfate
DescriptionAmmonium sulfate, also known as (NH4)2SO4 or mascagnite, belongs to the class of inorganic compounds known as non-metal sulfates. These are inorganic non-metallic compounds containing a sulfate as its largest oxoanion. It contains 21% nitrogen as ammonium cations, and 24% sulfur as sulfate anions. The most common use is as a soil fertilizer. In fertilizer the purpose of the sulfate is to reduce the soil pH. Ammonium sulfate is an extremely strong acidic compound (based on its pKa). Ammonium sulfate is an odorless tasting compound. Outside of the human body,. Ammonium sulfate (IUPAC-recommended spelling; also Ammonium sulfate in British English), (NH4)2SO4, is an inorganic salt with a number of commercial uses. As such, ammonium sulfate is also listed as an ingredient for many United States vaccines per the Center for Disease Control. Ammonium sulfate was first documented in 2010 (PMID: 20556652). ; In biochemistry, ammonium sulfate precipitation is a common method for purifying proteins by precipitation.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337988 (Ammonium sulfate)


  Mrv0541 02241219202D          

  7  4  0  0  0  0            999 V2000
    0.0000    0.0416    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6909    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -1.6909    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7325   -1.6909    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
M  CHG  4   1  -1   3  -1   6   1   7   1
M  END
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3D MOL for NP0337988 (Ammonium sulfate)

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3D SDF for NP0337988 (Ammonium sulfate)

  Mrv0541 02241219202D          

  7  4  0  0  0  0            999 V2000
    0.0000    0.0416    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6909    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -1.6909    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7325   -1.6909    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
M  CHG  4   1  -1   3  -1   6   1   7   1
M  END
> <DATABASE_ID>
NP0337988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[NH4+].[NH4+].[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)

> <INCHI_KEY>
BFNBIHQBYMNNAN-UHFFFAOYSA-N

> <FORMULA>
H8N2O4S

> <MOLECULAR_WEIGHT>
132.14

> <EXACT_MASS>
132.020477444

> <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>
diammonium sulfate

> <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>
diammonium sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337988 (Ammonium sulfate)
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PDB for NP0337988 (Ammonium sulfate)
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  O   UNK     0       0.000   0.078   0.000  0.00  0.00           O-1
HETATM    2  S   UNK     0       0.000   1.616   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       0.000   3.156   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -1.540   1.616   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.540   1.616   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       3.234  -3.156   0.000  0.00  0.00           N+1
HETATM    7  N   UNK     0      -3.234  -3.156   0.000  0.00  0.00           N+1
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    7    0    8    0
END

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3D PDB for NP0337988 (Ammonium sulfate)
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SMILES for NP0337988 (Ammonium sulfate)
[NH4+].[NH4+].[O-]S([O-])(=O)=O
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INCHI for NP0337988 (Ammonium sulfate)
InChI=1S/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)
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Synonyms
ValueSource
(NH4)2SO4ChEBI
Ammonium sulfate (2:1)ChEBI
Ammonium sulphateChEBI
Diammonium sulfateChEBI
MascagniteChEBI
Sulfuric acid ammonium salt (1:2)ChEBI
Sulfuric acid, diammonium saltChEBI
Sulphate OF ammoniaChEBI
Ammonium sulfuric acid (2:1)Generator
Ammonium sulphate (2:1)Generator
Ammonium sulphuric acid (2:1)Generator
Ammonium sulfuric acidGenerator
Ammonium sulphuric acidGenerator
Diammonium sulfuric acidGenerator
Diammonium sulphateGenerator
Diammonium sulphuric acidGenerator
Sulfate ammonium salt (1:2)Generator
Sulphate ammonium salt (1:2)Generator
Sulphuric acid ammonium salt (1:2)Generator
Sulfate, diammonium saltGenerator
Sulphate, diammonium saltGenerator
Sulphuric acid, diammonium saltGenerator
Sulfate OF ammoniaGenerator
Sulfuric acid OF ammoniaGenerator
Sulphuric acid OF ammoniaGenerator
Chemical FormulaH8N2O4S
Average Mass132.1400 Da
Monoisotopic Mass132.02048 Da
IUPAC Namediammonium sulfate
Traditional Namediammonium sulfate
CAS Registry NumberNot Available
SMILES
[NH4+].[NH4+].[O-]S([O-])(=O)=O
InChI Identifier
InChI=1S/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)
InChI KeyBFNBIHQBYMNNAN-UHFFFAOYSA-N
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 non-metal sulfates. These are inorganic non-metallic compounds containing a sulfate as its largest oxoanion.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassNon-metal oxoanionic compounds  
Sub ClassNon-metal sulfates  
Direct ParentNon-metal sulfates  
Alternative Parents
Substituents
  • Non-metal sulfate
    • 

  • Sulfuric acid
    • 

  • Inorganic oxide
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
logP-0.84ChemAxon
pKa (Strongest Acidic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.53 m³·mol⁻¹ChemAxon
Polarizability5.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037237  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016245  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNH42SO4  
BiGG IDNot Available
Wikipedia LinkAmmonium_sulfate  
METLIN IDNot Available
PubChem Compound24538  
PDB IDNot Available
ChEBI ID62946  
Good Scents IDNot Available
References
General References
  1. Elvir JA, Wiersma GB, Bethers S, Kenlan P: Effects of chronic ammonium sulfate treatment on the forest at the Bear Brook Watershed in Maine. Environ Monit Assess. 2010 Dec;171(1-4):129-47. doi: 10.1007/s10661-010-1523-3.  Epub 2010 Jun 17. [PubMed:20556652  ]