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Showing NP-Card for Ammonium dihydrogenphosphate (NP0337029)

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Record Information
Version2.0
Created at2024-09-11 08:57:38 UTC
Updated at2024-09-11 08:57:38 UTC
NP-MRD IDNP0337029
Secondary Accession NumbersNone
Natural Product Identification
Common NameAmmonium dihydrogenphosphate
DescriptionAmmonium dihydrogenphosphate, also known as ammonium acid phosphate or dihydrogen ammonium 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. The ammonium salt of phosphoric acid (molar ratio 1:1). Ammonium dihydrogenphosphate is a moderately acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337029 (Ammonium dihydrogenphosphate)


  Mrv0541 02241216032D          

  6  4  0  0  0  0            999 V2000
   -0.0004    0.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.4853    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.3107    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -2.3107    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
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3D MOL for NP0337029 (Ammonium dihydrogenphosphate)

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3D SDF for NP0337029 (Ammonium dihydrogenphosphate)

  Mrv0541 02241216032D          

  6  4  0  0  0  0            999 V2000
   -0.0004    0.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.4853    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.3107    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -2.3107    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_ID>
NP0337029

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/H3N.H3O4P/c;1-5(2,3)4/h1H3;(H3,1,2,3,4)

> <INCHI_KEY>
LFVGISIMTYGQHF-UHFFFAOYSA-N

> <FORMULA>
H6NO4P

> <MOLECULAR_WEIGHT>
115.0257

> <EXACT_MASS>
115.003444197

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.527164552344063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ammonium dihydrogen 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>
80.59

> <JCHEM_REFRACTIVITY>
13.5302

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ammonium dihydrogen phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337029 (Ammonium dihydrogenphosphate)
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PDB for NP0337029 (Ammonium dihydrogenphosphate)
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      -0.001   1.233   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0      -0.001   2.773   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      -0.001   4.313   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -1.540   2.773   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.540   2.773   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -0.307  -4.313   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    6    0    8    0
END

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3D PDB for NP0337029 (Ammonium dihydrogenphosphate)
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SMILES for NP0337029 (Ammonium dihydrogenphosphate)
[NH4+].OP(O)([O-])=O
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INCHI for NP0337029 (Ammonium dihydrogenphosphate)
InChI=1S/H3N.H3O4P/c;1-5(2,3)4/h1H3;(H3,1,2,3,4)
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Synonyms
ValueSource
Ammonium acid phosphateChEBI
Ammonium biphosphateChEBI
Ammonium diacid phosphateChEBI
Ammonium dihydrogen orthophosphateChEBI
Ammonium dihydrophosphateChEBI
Ammonium monobasic phosphateChEBI
Ammonium monophosphateChEBI
Ammonium orthophosphate dihydrogenChEBI
Dihydrogen ammonium phosphateChEBI
Monoammonium acid phosphateChEBI
Monoammonium dihydrogen orthophosphateChEBI
Monoammonium dihydrogen phosphateChEBI
Monoammonium hydrogen phosphateChEBI
Monoammonium orthophosphateChEBI
Monoammonium phosphateChEBI
Monobasic ammonium phosphateChEBI
Phosphoric acid, monoammonium saltChEBI
Primary ammonium phosphateChEBI
Ammonium acid phosphoric acidGenerator
Ammonium biphosphoric acidGenerator
Ammonium diacid phosphoric acidGenerator
Ammonium dihydrogen orthophosphoric acidGenerator
Ammonium dihydrophosphoric acidGenerator
Ammonium monobasic phosphoric acidGenerator
Ammonium monophosphoric acidGenerator
Ammonium orthophosphoric acid dihydrogenGenerator
Dihydrogen ammonium phosphoric acidGenerator
Monoammonium acid phosphoric acidGenerator
Monoammonium dihydrogen orthophosphoric acidGenerator
Monoammonium dihydrogen phosphoric acidGenerator
Monoammonium hydrogen phosphoric acidGenerator
Monoammonium orthophosphoric acidGenerator
Monoammonium phosphoric acidGenerator
Monobasic ammonium phosphoric acidGenerator
Phosphate, monoammonium saltGenerator
Primary ammonium phosphoric acidGenerator
Ammonium dihydrogenphosphoric acidGenerator
Ammonium phosphateMeSH
Ammonium orthophosphateMeSH
Ammonium phosphate, dibasicMeSH
Diammonium phosphateMeSH
Ammonium hydrogen phosphateMeSH
Diammonium hydrogen phosphateMeSH
Triammonium phosphateMeSH
Ammonium phosphate, tribasicMeSH
Tribasic ammonium phosphateMeSH
Ammonium phosphate ((NH4)3po4)MeSH
Ammonium phosphate, monobasicMeSH
Phosphoric acid, ammonium saltMeSH
Primary ammonum phosphateMeSH
Chemical FormulaH6NO4P
Average Mass115.0257 Da
Monoisotopic Mass115.00344 Da
IUPAC Nameammonium dihydrogen phosphate
Traditional Nameammonium dihydrogen phosphate
CAS Registry NumberNot Available
SMILES
[NH4+].OP(O)([O-])=O
InChI Identifier
InChI=1S/H3N.H3O4P/c;1-5(2,3)4/h1H3;(H3,1,2,3,4)
InChI KeyLFVGISIMTYGQHF-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 Count2ChemAxon
Polar Surface Area80.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.53 m³·mol⁻¹ChemAxon
Polarizability5.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034805  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013363  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAmmonium dihydrogen phosphate  
METLIN IDNot Available
PubChem Compound24402  
PDB IDNot Available
ChEBI ID62982  
Good Scents IDNot Available
References
General References