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Showing NP-Card for Dihydrogen phosphate (NP0334091)

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Record Information
Version2.0
Created at2024-09-09 22:08:37 UTC
Updated at2024-09-09 22:08:38 UTC
NP-MRD IDNP0334091
Secondary Accession NumbersNone
Natural Product Identification
Common NameDihydrogen phosphate
DescriptionDihydrogen phosphate is an inorganic salt used in numerous analytical methods, and in buffer solutions. (PMID: 15369738 ). It is one of several forms of the phosphate ion that can exist physiologically. It readily forms salts with sodium or potassium cations. [HMDB]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334091 (Dihydrogen phosphate)


  Mrv1652305221920562D          

  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  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
    0.8250    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  1   1  -1
M  END
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3D MOL for NP0334091 (Dihydrogen phosphate)

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3D SDF for NP0334091 (Dihydrogen phosphate)

  Mrv1652305221920562D          

  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  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
    0.8250    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  1   1  -1
M  END
> <DATABASE_ID>
NP0334091

> <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-1

> <INCHI_KEY>
NBIIXXVUZAFLBC-UHFFFAOYSA-M

> <FORMULA>
H2O4P

> <MOLECULAR_WEIGHT>
96.9872

> <EXACT_MASS>
96.969070064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
5.527100620581916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
dihydrogen phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334091 (Dihydrogen phosphate)
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PDB for NP0334091 (Dihydrogen 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+0
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 NP0334091 (Dihydrogen phosphate)
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SMILES for NP0334091 (Dihydrogen phosphate)
OP(O)([O-])=O
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INCHI for NP0334091 (Dihydrogen phosphate)
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1
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View in JSmol
Synonyms
ValueSource
[PO2(OH)2](-)ChEBI
DIHYDROGENphosphATE ionChEBI
H2PO4(-)ChEBI
DIHYDROGENphosphoric acid ionGenerator
Dihydrogenphosphoric acidGenerator
Dihydrogen phosphoric acidGenerator
Dihydrogen(tetraoxidophosphate)(1-)HMDB
DihydrogenphosphateHMDB
Dihydrogentetraoxophosphate(1-)HMDB
Dihydrogentetraoxophosphate(V)HMDB
Dihydroxidodioxidophosphate(1-)HMDB
Phosphate dihydrogenHMDB
Phosphate hydrogenHMDB
Chemical FormulaH2O4P
Average Mass96.9872 Da
Monoisotopic Mass96.96907 Da
IUPAC Namedihydrogen phosphate
Traditional Namedihydrogen 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-1
InChI KeyNBIIXXVUZAFLBC-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 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 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 IDDB02831  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022848  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDihydrogen phosphate  
METLIN IDNot Available
PubChem Compound1003  
PDB IDNot Available
ChEBI ID39745  
Good Scents IDNot Available
References
General References
  1. Esteve-Romero J, Capella-Peiro ME, Monferrer-Pons L, Gil-Agusti M: Micellar liquid chromatography in clinical chemistry: application to the monitorization of B6 vitamins. Clin Chim Acta. 2004 Oct;348(1-2):69-77. [PubMed:15369738  ]