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Showing NP-Card for Potassium phosphate (K(H2PO4)) (NP0337852)

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Record Information
Version2.0
Created at2024-09-11 12:44:29 UTC
Updated at2024-09-11 12:44:30 UTC
NP-MRD IDNP0337852
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium phosphate (K(H2PO4))
Description Potassium phosphate (K(H2PO4)) was first documented in 2011 (PMID: 21931886).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337852 (Potassium phosphate (K(H2PO4)))


  Mrv0541 02241218522D          

  6  4  0  0  0  0            999 V2000
    1.9384   -2.6400    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1133    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    1.8150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    2.6400    0.0000 O   0  5  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  1  0  0  0  0
M  CHG  2   1   1   6  -1
M  END
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3D MOL for NP0337852 (Potassium phosphate (K(H2PO4)))

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3D SDF for NP0337852 (Potassium phosphate (K(H2PO4)))

  Mrv0541 02241218522D          

  6  4  0  0  0  0            999 V2000
    1.9384   -2.6400    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1133    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    1.8150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    2.6400    0.0000 O   0  5  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  1  0  0  0  0
M  CHG  2   1   1   6  -1
M  END
> <DATABASE_ID>
NP0337852

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1

> <INCHI_KEY>
GNSKLFRGEWLPPA-UHFFFAOYSA-M

> <FORMULA>
H2KO4P

> <MOLECULAR_WEIGHT>
136.0855

> <EXACT_MASS>
135.932776925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.527151169555154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium 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>
potassium dihydrogen phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337852 (Potassium phosphate (K(H2PO4)))
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PDB for NP0337852 (Potassium phosphate (K(H2PO4)))
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  K   UNK     0       3.618  -4.928   0.000  0.00  0.00           K+1
HETATM    2  O   UNK     0      -2.078   1.848   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -2.078   3.388   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -3.618   3.388   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.540   3.388   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.078   4.928   0.000  0.00  0.00           O-1
CONECT    2    3                                                            
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    8    0
END

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3D PDB for NP0337852 (Potassium phosphate (K(H2PO4)))
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SMILES for NP0337852 (Potassium phosphate (K(H2PO4)))
[K+].OP(O)([O-])=O
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INCHI for NP0337852 (Potassium phosphate (K(H2PO4)))
InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1
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Synonyms
ValueSource
MKPChEBI
Monopotassium dihydrogen phosphateChEBI
Monopotassium monophosphateChEBI
Monopotassium orthophosphateChEBI
Orthophosphoric acid, monopotassium saltChEBI
Phosphoric acid, monopotassium saltChEBI
Phosphoric acid, potassium salt (1:1)ChEBI
Potassium acid phosphateChEBI
Potassium dihydrogen orthophosphateChEBI
Potassium phosphateChEBI
Potassium phosphate monobasicChEBI
Sorensen's potassium phosphateChEBI
Monopotassium dihydrogen phosphoric acidGenerator
Monopotassium monophosphoric acidGenerator
Monopotassium orthophosphoric acidGenerator
Orthophosphate, monopotassium saltGenerator
Phosphate, monopotassium saltGenerator
Phosphate, potassium salt (1:1)Generator
Potassium acid phosphoric acidGenerator
Potassium dihydrogen orthophosphoric acidGenerator
Potassium phosphoric acidGenerator
Potassium phosphoric acid monobasicGenerator
Sorensen's potassium phosphoric acidGenerator
Monopotassium phosphoric acidGenerator
Monopotassium phosphateChEBI
Potassium phosphoric acid, monobasicGenerator
Potassium phosphoric acid (K(H2PO4))Generator
Chemical FormulaH2KO4P
Average Mass136.0855 Da
Monoisotopic Mass135.93278 Da
IUPAC Namepotassium dihydrogen phosphate
Traditional Namepotassium dihydrogen phosphate
CAS Registry NumberNot Available
SMILES
[K+].OP(O)([O-])=O
InChI Identifier
InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1
InChI KeyGNSKLFRGEWLPPA-UHFFFAOYSA-M
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 alkali metal phosphates. These are inorganic compounds in which the largest oxoanion is phosphate, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkali metal oxoanionic compounds  
Sub ClassAlkali metal phosphates  
Direct ParentAlkali metal phosphates  
Alternative Parents
Substituents
  • Alkali 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 IDNot Available
DrugBank IDDB09413  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013364  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMonopotassium_phosphate  
METLIN IDNot Available
PubChem Compound24506  
PDB IDNot Available
ChEBI ID63036  
Good Scents IDNot Available
References
General References
  1. Yang ZC, Wang M, Yong AM, Wong SY, Zhang XH, Tan H, Chang AY, Li X, Wang J: Intrinsically fluorescent carbon dots with tunable emission derived from hydrothermal treatment of glucose in the presence of monopotassium phosphate. Chem Commun (Camb). 2011 Nov 14;47(42):11615-7. doi: 10.1039/c1cc14860e. Epub  2011 Sep 19. [PubMed:21931886  ]