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Showing NP-Card for Iron phosphate (FePO4) (NP0337932)

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Record Information
Version2.0
Created at2024-09-11 13:06:03 UTC
Updated at2024-09-11 13:06:03 UTC
NP-MRD IDNP0337932
Secondary Accession NumbersNone
Natural Product Identification
Common NameIron phosphate (FePO4)
Description Iron phosphate (FePO4) was first documented in 2015 (PMID: 25582353).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337932 (Iron phosphate (FePO4))


  Mrv0541 02241219092D          

  6  4  0  0  0  0            999 V2000
   -0.9488   -2.3521    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.1234    0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    1.5266    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    2.3521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7012    1.5266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9488    1.5266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  CHG  4   1   3   4  -1   5  -1   6  -1
M  END
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3D MOL for NP0337932 (Iron phosphate (FePO4))

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3D SDF for NP0337932 (Iron phosphate (FePO4))

  Mrv0541 02241219092D          

  6  4  0  0  0  0            999 V2000
   -0.9488   -2.3521    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.1234    0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    1.5266    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    2.3521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7012    1.5266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9488    1.5266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  CHG  4   1   3   4  -1   5  -1   6  -1
M  END
> <DATABASE_ID>
NP0337932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Fe+3].[O-]P([O-])([O-])=O

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

> <INCHI_KEY>
WBJZTOZJJYAKHQ-UHFFFAOYSA-K

> <FORMULA>
FeO4P

> <MOLECULAR_WEIGHT>
150.816

> <EXACT_MASS>
150.888362133

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932836023261143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion 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>
86.25

> <JCHEM_REFRACTIVITY>
11.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337932 (Iron phosphate (FePO4))
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PDB for NP0337932 (Iron phosphate (FePO4))
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 Fe   UNK     0      -1.771  -4.391   0.000  0.00  0.00          Fe+3
HETATM    2  O   UNK     0       0.230   1.311   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       0.230   2.850   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       0.230   4.391   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -1.309   2.850   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       1.771   2.850   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 NP0337932 (Iron phosphate (FePO4))
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SMILES for NP0337932 (Iron phosphate (FePO4))
[Fe+3].[O-]P([O-])([O-])=O
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INCHI for NP0337932 (Iron phosphate (FePO4))
InChI=1S/Fe.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3
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View in JSmol
Synonyms
ValueSource
FePO4ChEBI
Ferric orthophosphateChEBI
Ferric phosphateChEBI
Iron orthophosphateChEBI
Iron phosphateChEBI
Iron(III) phosphateChEBI
Ferric orthophosphoric acidGenerator
Ferric phosphoric acidGenerator
Iron orthophosphoric acidGenerator
Iron phosphoric acidGenerator
Iron(III) phosphoric acidGenerator
Iron phosphoric acid (fepo4)Generator
Chemical FormulaFeO4P
Average Mass150.8160 Da
Monoisotopic Mass150.88836 Da
IUPAC Nameiron(3+) ion phosphate
Traditional Nameiron(3+) ion phosphate
CAS Registry NumberNot Available
SMILES
[Fe+3].[O-]P([O-])([O-])=O
InChI Identifier
InChI=1S/Fe.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3
InChI KeyWBJZTOZJJYAKHQ-UHFFFAOYSA-K
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 transition metal phosphates. These are inorganic compounds in which the largest oxoanion is phosphate, and in which the heaviest atom not in an oxoanion is a transition metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassTransition metal oxoanionic compounds  
Sub ClassTransition metal phosphates  
Direct ParentTransition metal phosphates  
Alternative Parents
Substituents
  • Transition metal phosphate
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
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 Count0ChemAxon
Polar Surface Area86.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.29 m³·mol⁻¹ChemAxon
Polarizability4.93 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 IDFDB013360  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIron(III)_phosphate  
METLIN IDNot Available
PubChem Compound24861  
PDB IDNot Available
ChEBI ID131371  
Good Scents IDNot Available
References
General References
  1. Wang W, Wang S, Jiao H, Zhan P, Jiao S: A sodium ion intercalation material: a comparative study of amorphous and crystalline FePO4. Phys Chem Chem Phys. 2015 Feb 14;17(6):4551-7. doi: 10.1039/c4cp05764c. [PubMed:25582353  ]