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Showing NP-Card for Ammonium peroxydisulfate (NP0334859)

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Record Information
Version2.0
Created at2024-09-10 22:49:03 UTC
Updated at2024-09-10 22:49:04 UTC
NP-MRD IDNP0334859
Secondary Accession NumbersNone
Natural Product Identification
Common NameAmmonium peroxydisulfate
DescriptionAmmonium peroxydisulfate belongs to the class of inorganic compounds known as non-metal peroxodisulfates. These are inorganic non-metallic compounds containing a peroxodisulfate as its largest oxoanion. Ammonium peroxydisulfate is an extremely strong acidic compound (based on its pKa). Ammonium persulfate (NH4)2S2O8 is a strong oxidizing agent. Ammonium peroxydisulfate exists in all living organisms, ranging from bacteria to humans. It is very soluble in cold water, a large fall of temperature accompanying solution. It is also used along with tetramethylethylenediamine to catalyze the polymerization of acrylamide in making a polyacrylamide gel. It is used to etch copper on printed circuit boards as an alternative to ferric chloride solution. It is a radical initiator.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334859 (Ammonium peroxydisulfate)

Structure #1
  Mrv0541 02241207192D          

 12  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -3.1895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
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3D MOL for NP0334859 (Ammonium peroxydisulfate)

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3D SDF for NP0334859 (Ammonium peroxydisulfate)
Structure #1
  Mrv0541 02241207192D          

 12  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -3.1895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N.N.OS(=O)(=O)OOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2H3N.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h2*1H3;(H,1,2,3)(H,4,5,6)

> <INCHI_KEY>
ROOXNKNUYICQNP-UHFFFAOYSA-N

> <FORMULA>
H8N2O8S2

> <MOLECULAR_WEIGHT>
228.202

> <EXACT_MASS>
227.972206622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.321383141228054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O-[(sulfoperoxy)sulfonyl]oxidanol diamine

> <JCHEM_LOGP>
-0.9336957733333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.7744508010456945

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.475241414284997

> <JCHEM_POLAR_SURFACE_AREA>
127.19999999999999

> <JCHEM_REFRACTIVITY>
25.112800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
peroxydisulfuric acid diamine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334859 (Ammonium peroxydisulfate)
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PDB for NP0334859 (Ammonium peroxydisulfate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0       4.180   0.000   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0       3.465  -5.954   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.925  -4.414   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.925  -7.494   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -3.465  -4.620   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.925  -3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.925  -6.160   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.385  -5.954   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.385  -4.620   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       1.925  -5.954   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0      -1.925  -4.620   0.000  0.00  0.00           S+0
CONECT    3   11                                                            
CONECT    4   11                                                            
CONECT    5   11                                                            
CONECT    6   12                                                            
CONECT    7   12                                                            
CONECT    8   12                                                            
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    3    4    5    9                                             
CONECT   12    6    7    8   10                                             
MASTER        0    0    0    0    0    0    0    0   12    0   18    0
END

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3D PDB for NP0334859 (Ammonium peroxydisulfate)
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SMILES for NP0334859 (Ammonium peroxydisulfate)
N.N.OS(=O)(=O)OOS(O)(=O)=O
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INCHI for NP0334859 (Ammonium peroxydisulfate)
InChI=1S/2H3N.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h2*1H3;(H,1,2,3)(H,4,5,6)
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Synonyms
ValueSource
Ammonium peroxydisulfuric acidGenerator
Ammonium peroxydisulphateGenerator
Ammonium peroxydisulphuric acidGenerator
Ammonium persulfateHMDB, MeSH
Ammonium persulfate, acsHMDB
Ammonium persulphateHMDB
Ammonium persulphate, acsHMDB
Diammonium peroxodisulfateHMDB
Diammonium peroxodisulphateHMDB
Diammonium peroxydisulfateHMDB
Diammonium peroxydisulphateHMDB
Diammonium persulfateHMDB
Diammonium persulphateHMDB
Diammonium [(sulfonatoperoxy)sulfonyl]oxidanideHMDB
Peroxydisulfuric acid (((ho)S(O)2)2O2), ammonium salt (1:2)HMDB
Peroxydisulfuric acid (((ho)S(O)2)2O2), diammonium saltHMDB
Peroxydisulfuric acid, diammonium saltHMDB
SulfO oxidanesulfonoperoxoic acid diamineGenerator
SulphO oxidanesulphonoperoxoate diamineGenerator
SulphO oxidanesulphonoperoxoic acid diamineGenerator
Ammonium peroxydisulfateMeSH
Chemical FormulaH8N2O8S2
Average Mass228.2020 Da
Monoisotopic Mass227.97221 Da
IUPAC NameO-[(sulfoperoxy)sulfonyl]oxidanol diamine
Traditional Nameperoxydisulfuric acid diamine
CAS Registry NumberNot Available
SMILES
N.N.OS(=O)(=O)OOS(O)(=O)=O
InChI Identifier
InChI=1S/2H3N.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h2*1H3;(H,1,2,3)(H,4,5,6)
InChI KeyROOXNKNUYICQNP-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 peroxodisulfates. These are inorganic non-metallic compounds containing a peroxodisulfate as its largest oxoanion.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassNon-metal oxoanionic compounds  
Sub ClassNon-metal peroxodisulfates  
Direct ParentNon-metal peroxodisulfates  
Alternative Parents
Substituents
  • Non-metal peroxodisulfate
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
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-0.93ChemAxon
pKa (Strongest Acidic)-3.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area127.2 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.11 m³·mol⁻¹ChemAxon
Polarizability12.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037638  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016754  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAmmonium persulfate  
METLIN IDNot Available
PubChem Compound62648  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available