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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 02:17:02 UTC
Update Date2021-09-24 02:17:02 UTC
HMDB IDHMDB0303489
Secondary Accession NumbersNone
Metabolite Identification
Common NameIron(III) sulfate (Fe2(SO4)3)
Descriptioniron(3+) sulfate, also known as ferric sulfate or diiron trisulfate, belongs to the class of inorganic compounds known as transition metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is a transition metal. Based on a literature review a significant number of articles have been published on iron(3+) sulfate.
Structure
Thumb
Synonyms
ValueSource
Diiron tris(sulphate)ChEBI
Diiron trisulfateChEBI
Ferric persulfateChEBI
Ferric sesquisulfateChEBI
Ferric sulfateChEBI
Ferric tersulfateChEBI
Iron persulfateChEBI
Iron sesquisulfateChEBI
Iron tersulfateChEBI
Iron(III) sulfate(VI)ChEBI
Iron(III) sulfateChEBI
Diiron tris(sulfate)Generator
Diiron tris(sulfuric acid)Generator
Diiron tris(sulphuric acid)Generator
Diiron trisulfuric acidGenerator
Diiron trisulphateGenerator
Diiron trisulphuric acidGenerator
Ferric persulfuric acidGenerator
Ferric persulphateGenerator
Ferric persulphuric acidGenerator
Ferric sesquisulfuric acidGenerator
Ferric sesquisulphateGenerator
Ferric sesquisulphuric acidGenerator
Ferric sulfuric acidGenerator
Ferric sulphateGenerator
Ferric sulphuric acidGenerator
Ferric tersulfuric acidGenerator
Ferric tersulphateGenerator
Ferric tersulphuric acidGenerator
Iron persulfuric acidGenerator
Iron persulphateGenerator
Iron persulphuric acidGenerator
Iron sesquisulfuric acidGenerator
Iron sesquisulphateGenerator
Iron sesquisulphuric acidGenerator
Iron tersulfuric acidGenerator
Iron tersulphateGenerator
Iron tersulphuric acidGenerator
Iron(III) sulfuric acid(VI)Generator
Iron(III) sulphate(VI)Generator
Iron(III) sulphuric acid(VI)Generator
Iron(III) sulfuric acidGenerator
Iron(III) sulphateGenerator
Iron(III) sulphuric acidGenerator
Iron(3+) sulfuric acidGenerator
Iron(3+) sulphateGenerator
Iron(3+) sulphuric acidGenerator
Ferric sulfate heptahydrateMeSH
Ferric sulfate hexahydrateMeSH
Ferric sulfate hydrateMeSH
Ferric sulfate monohydrateMeSH
Ferric sulfate nonahydrateMeSH
Ferric sulfate tetrahydrateMeSH
Ferric sulfate trihydrateMeSH
Ferric sulfate, basicMeSH
Polyferric sulfateMeSH
Iron(III) sulfuric acid (fe2(so4)3)Generator
Iron(III) sulphate (fe2(so4)3)Generator
Iron(III) sulphuric acid (fe2(so4)3)Generator
Chemical FormulaFe2O12S3
Average Molecular Weight399.878
Monoisotopic Molecular Weight399.7250718
IUPAC Namediiron(3+) ion trisulfate
Traditional Namediiron(3+) ion trisulfate
CAS Registry NumberNot Available
SMILES
[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
InChI Identifier
InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6
InChI KeyRUTXIHLAWFEWGM-UHFFFAOYSA-H
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as transition metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, 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 sulfates
Direct ParentTransition metal sulfates
Alternative Parents
Substituents
  • Transition metal sulfate
  • Inorganic oxide
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.84ChemAxon
pKa (Strongest Acidic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.53 m³·mol⁻¹ChemAxon
Polarizability5.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+188.54232859911
AllCCS[M+H-H2O]+185.9932859911
AllCCS[M+Na]+191.5732859911
AllCCS[M+NH4]+190.89632859911
AllCCS[M-H]-99.52732859911
AllCCS[M+Na-2H]-99.93932859911
AllCCS[M+HCOO]-100.45332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) sulfate (Fe2(SO4)3) 10V, Positive-QTOFsplash10-0udi-0000900000-99d7420083777d4f92802016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) sulfate (Fe2(SO4)3) 20V, Positive-QTOFsplash10-0udi-0000900000-99d7420083777d4f92802016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) sulfate (Fe2(SO4)3) 40V, Positive-QTOFsplash10-0udi-0000900000-99d7420083777d4f92802016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) sulfate (Fe2(SO4)3) 10V, Negative-QTOFsplash10-0002-0009000000-74d7a5bab4ac73f471a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) sulfate (Fe2(SO4)3) 20V, Negative-QTOFsplash10-0002-0009000000-74d7a5bab4ac73f471a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) sulfate (Fe2(SO4)3) 40V, Negative-QTOFsplash10-0002-0009000000-74d7a5bab4ac73f471a32016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014634
KNApSAcK IDNot Available
Chemspider ID23211
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIron(III)_sulfate
METLIN IDNot Available
PubChem Compound24826
PDB IDNot Available
ChEBI ID53438
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1311651
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available