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Showing NP-Card for Hydrogen phosphate (NP0334079)

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Record Information
Version2.0
Created at2024-09-09 22:05:28 UTC
Updated at2024-09-09 22:05:29 UTC
NP-MRD IDNP0334079
Secondary Accession NumbersNone
Natural Product Identification
Common NameHydrogen phosphate
DescriptionThe phosphate ion is a polyatomic ion with the empirical formula PO4H and a molecular mass of 94.97 Daltons; it consists of one central phosphorus atom surrounded by four identical oxygen atoms in a tetrahedral arrangement. It is a hypervalent molecule (the phosphorus atom has 10 electrons in its valence shell). A phosphate, in inorganic chemistry, is a salt of phosphoric acid. Phosphates are also important in biochemistry and biogeochemistry. In agriculture phosphate refers to one of the three primary plant nutrients, and it is a component of fertilizers. In ecological terms, because of its important role in biological systems, phosphate is a highly sought after resource. Consequently, it is often a limiting reagent in environments, and its availability may govern the rate of growth of organisms. Addition of high levels of phosphate to environments and to micro-environments in which it is typically rare can have significant ecological consequences. In the context of pollution, phosphates are a principal component of total dissolved solids, a major indicator of water quality. [HMDB]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334079 (Hydrogen phosphate)


  Mrv1652305221920522D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
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3D MOL for NP0334079 (Hydrogen phosphate)

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3D SDF for NP0334079 (Hydrogen phosphate)

  Mrv1652305221920522D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
> <DATABASE_ID>
NP0334079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2

> <INCHI_KEY>
NBIIXXVUZAFLBC-UHFFFAOYSA-L

> <FORMULA>
HO4P

> <MOLECULAR_WEIGHT>
95.9793

> <EXACT_MASS>
95.961245032

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
5.234683559183781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
83.41999999999999

> <JCHEM_REFRACTIVITY>
12.4085

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334079 (Hydrogen phosphate)
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PDB for NP0334079 (Hydrogen phosphate)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    1    2    3    4                                             
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0334079 (Hydrogen phosphate)
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SMILES for NP0334079 (Hydrogen phosphate)
OP([O-])([O-])=O
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INCHI for NP0334079 (Hydrogen phosphate)
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2
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View in JSmol
Synonyms
ValueSource
[p(OH)O3](2-)ChEBI
[PO3(OH)](2-)ChEBI
HPO4(2-)ChEBI
HYDROGENphosphATE ionChEBI
INORGANIC phosphATE groupChEBI
PhosphateChEBI
HYDROGENphosphoric acid ionGenerator
INORGANIC phosphoric acid groupGenerator
Phosphoric acidGenerator
Hydrogen phosphoric acidGenerator
BiphosphateHMDB
Hydrogen orthophosphateHMDB
Hydrogen phosphate anionHMDB
Hydrogen phosphate dianionHMDB
Hydrogen phosphate ionHMDB
Monohydrogen phosphateHMDB
Phosphate dianionHMDB
Phosphate ionHMDB
Phosphoric acid ionHMDB
Chemical FormulaHO4P
Average Mass95.9793 Da
Monoisotopic Mass95.96125 Da
IUPAC Namehydrogen phosphate
Traditional Namehydrogen phosphate
CAS Registry NumberNot Available
SMILES
OP([O-])([O-])=O
InChI Identifier
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2
InChI KeyNBIIXXVUZAFLBC-UHFFFAOYSA-L
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
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 IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022346  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDPi  
BiGG IDNot Available
Wikipedia LinkPhosphate  
METLIN IDNot Available
PubChem Compound3681305  
PDB IDNot Available
ChEBI ID43474  
Good Scents IDNot Available
References
General ReferencesNot Available