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Showing NP-Card for Diammonium hydrogen phosphate ((NH4)2HPO4) (NP0336899)

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Record Information
Version2.0
Created at2024-09-11 08:20:49 UTC
Updated at2024-09-11 08:20:49 UTC
NP-MRD IDNP0336899
Secondary Accession NumbersNone
Natural Product Identification
Common NameDiammonium hydrogen phosphate ((NH4)2HPO4)
DescriptionDiammonium hydrogen phosphate ((NH4)2HPO4), also known as ammonium phosphate or ammonium monohydrogen phosphate, belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion. Diammonium hydrogen phosphate ((NH4)2HPO4) is a moderately acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336899 (Diammonium hydrogen phosphate ((NH4)2HPO4))


  Mrv0541 02241215352D          

  7  4  0  0  0  0            999 V2000
   -3.4234    0.2471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.9084    0.2471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0834   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    0.0004    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    0.8246    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2584    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  4   1   1   2   1   5  -1   7  -1
M  END
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3D MOL for NP0336899 (Diammonium hydrogen phosphate ((NH4)2HPO4))

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3D SDF for NP0336899 (Diammonium hydrogen phosphate ((NH4)2HPO4))

  Mrv0541 02241215352D          

  7  4  0  0  0  0            999 V2000
   -3.4234    0.2471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.9084    0.2471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0834   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    0.0004    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    0.8246    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2584    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  4   1   1   2   1   5  -1   7  -1
M  END
> <DATABASE_ID>
NP0336899

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2H3N.H3O4P/c;;1-5(2,3)4/h2*1H3;(H3,1,2,3,4)

> <INCHI_KEY>
MNNHAPBLZZVQHP-UHFFFAOYSA-N

> <FORMULA>
H9N2O4P

> <MOLECULAR_WEIGHT>
132.0562

> <EXACT_MASS>
132.029993298

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.2347000379981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diammonium hydrogen phosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
83.42

> <JCHEM_REFRACTIVITY>
12.4085

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
diammonium hydrogen phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336899 (Diammonium hydrogen phosphate ((NH4)2HPO4))
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PDB for NP0336899 (Diammonium hydrogen phosphate ((NH4)2HPO4))
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  N   UNK     0      -6.390   0.461   0.000  0.00  0.00           N+1
HETATM    2  N   UNK     0      -9.162   0.461   0.000  0.00  0.00           N+1
HETATM    3  O   UNK     0       7.622  -1.539   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       7.622   0.001   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0       7.622   1.539   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       6.082   0.001   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.162   0.001   0.000  0.00  0.00           O-1
CONECT    3    4                                                            
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0    8    0
END

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3D PDB for NP0336899 (Diammonium hydrogen phosphate ((NH4)2HPO4))
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SMILES for NP0336899 (Diammonium hydrogen phosphate ((NH4)2HPO4))
[NH4+].[NH4+].OP([O-])([O-])=O
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INCHI for NP0336899 (Diammonium hydrogen phosphate ((NH4)2HPO4))
InChI=1S/2H3N.H3O4P/c;;1-5(2,3)4/h2*1H3;(H3,1,2,3,4)
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Synonyms
ValueSource
Ammonium monohydrogen orthophosphateChEBI
Ammonium monohydrogen phosphateChEBI
Ammonium orthophosphate dibasicChEBI
Ammonium phosphateChEBI
Ammonium phosphate dibasicChEBI
Ammonium phosphate, dibasicChEBI
Diammonium acid phosphateChEBI
Diammonium hydrogen orthophosphateChEBI
Diammonium monohydrogen phosphateChEBI
Diammonium orthophosphateChEBI
Diammonium phosphateChEBI
Dibasic ammonium phosphateChEBI
Hydrogen diammonium phosphateChEBI
Phosphoric acid, diammonium saltChEBI
Secondary ammonium phosphateChEBI
Ammonium monohydrogen orthophosphoric acidGenerator
Ammonium monohydrogen phosphoric acidGenerator
Ammonium orthophosphoric acid dibasicGenerator
Ammonium phosphoric acidGenerator
Ammonium phosphoric acid dibasicGenerator
Ammonium phosphoric acid, dibasicGenerator
Diammonium acid phosphoric acidGenerator
Diammonium hydrogen orthophosphoric acidGenerator
Diammonium monohydrogen phosphoric acidGenerator
Diammonium orthophosphoric acidGenerator
Diammonium phosphoric acidGenerator
Dibasic ammonium phosphoric acidGenerator
Hydrogen diammonium phosphoric acidGenerator
Phosphate, diammonium saltGenerator
Secondary ammonium phosphoric acidGenerator
Diammonium hydrogen phosphoric acid ((NH4)2Hpo4)Generator
Ammonium orthophosphateMeSH
Monoammonium phosphateMeSH
Ammonium hydrogen phosphateMeSH
Diammonium hydrogen phosphateMeSH
Triammonium phosphateMeSH
Monobasic ammonium phosphateMeSH
Phosphoric acid, ammonium saltMeSH
Ammonium phosphate, tribasicMeSH
Primary ammonum phosphateMeSH
Ammonium phosphate ((NH4)3po4)MeSH
Ammonium phosphate, monobasicMeSH
Tribasic ammonium phosphateMeSH
Chemical FormulaH9N2O4P
Average Mass132.0562 Da
Monoisotopic Mass132.02999 Da
IUPAC Namediammonium hydrogen phosphate
Traditional Namediammonium hydrogen phosphate
CAS Registry NumberNot Available
SMILES
[NH4+].[NH4+].OP([O-])([O-])=O
InChI Identifier
InChI=1S/2H3N.H3O4P/c;;1-5(2,3)4/h2*1H3;(H3,1,2,3,4)
InChI KeyMNNHAPBLZZVQHP-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 phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassNon-metal oxoanionic compounds  
Sub ClassNon-metal phosphates  
Direct ParentNon-metal phosphates  
Alternative Parents
Substituents
  • Non-metal phosphate
    • 

  • 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
logP-1ChemAxon
pKa (Strongest Acidic)1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.42 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.41 m³·mol⁻¹ChemAxon
Polarizability5.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034799  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013357  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24540  
PDB IDNot Available
ChEBI ID63051  
Good Scents IDNot Available
References
General ReferencesNot Available