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Showing Compound Iron(III) sodium diphosphate (1:1:1) (FDB016957)

Record Information
Version1.0
Creation date2010-04-08 22:12:45 UTC
Update date2015-07-20 23:34:20 UTC
Primary IDFDB016957
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIron(III) sodium diphosphate (1:1:1)
DescriptionIron(III) sodium diphosphate (1:1:1) belongs to the class of inorganic compounds known as transition metal pyrophosphates. These are inorganic compounds in which the largest oxoanion is pyrophosphate, and in which the heaviest atom not in an oxoanion is a transition metal. Iron(III) sodium diphosphate (1:1:1) is a moderately acidic compound (based on its pKa).
CAS Number10045-87-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (Strongest Acidic)1.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area135.61 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity21.04 m³·mol⁻¹ChemAxon
Polarizability9.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaFeNaO7P2
IUPAC nameiron(3+) ion sodium (phosphonatooxy)phosphonate
InChI IdentifierInChI=1S/Fe.Na.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q+3;+1;/p-4
InChI KeyXWQGIDJIEPIQBD-UHFFFAOYSA-J
Isomeric SMILES[Na+].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O
Average Molecular Weight252.778
Monoisotopic Molecular Weight252.836637186
Classification
Description Belongs to the class of inorganic compounds known as transition metal pyrophosphates. These are inorganic compounds in which the largest oxoanion is pyrophosphate, 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 pyrophosphates
Direct ParentTransition metal pyrophosphates
Alternative Parents
Substituents
  • Transition metal pyrophosphate
  • Inorganic sodium salt
  • Inorganic oxide
  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-6102475d9a55ea8a65442019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-6102475d9a55ea8a65442019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0090000000-6102475d9a55ea8a65442019-02-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24862
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDKVO92-P:KVO92-P
EAFUS ID1379
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference