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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:17:02 UTC

Update Date

2021-09-24 02:17:02 UTC

HMDB ID

HMDB0303489

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iron(III) sulfate (Fe2(SO4)3)

Description

iron(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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02241218112D          

 17 12  0  0  0  0            999 V2000
   -3.3821   -1.7733    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -3.3821   -0.6184    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    2.5571   -3.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -2.8459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3821   -2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5571   -2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -1.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -0.2883    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -0.2883    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1346   -0.2883    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3096    0.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    2.8459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1346    2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3096    3.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  CHG  8   1   3   2   3   5  -1   6  -1  10  -1  11  -1  15  -1  16  -1
M  END
> <DATABASE_ID>
HMDB0303489

> <DATABASE_NAME>
hmdb

> <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_KEY>
RUTXIHLAWFEWGM-UHFFFAOYSA-H

> <FORMULA>
Fe2O12S3

> <MOLECULAR_WEIGHT>
399.878

> <EXACT_MASS>
399.7250718

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.80529087763678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diiron(3+) ion trisulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138693

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
diiron(3+) ion trisulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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      -6.313  -3.310   0.000  0.00  0.00          Fe+3
HETATM    2 Fe   UNK     0      -6.313  -1.154   0.000  0.00  0.00          Fe+3
HETATM    3  O   UNK     0       4.773  -6.852   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0       4.773  -5.312   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       3.233  -5.312   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       6.313  -5.312   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       4.773  -3.772   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.311  -2.078   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       4.311  -0.538   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       2.773  -0.538   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       5.851  -0.538   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       4.311   1.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.311   3.772   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       4.311   5.312   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       2.773   5.312   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0       5.851   5.312   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0       4.311   6.852   0.000  0.00  0.00           O+0
CONECT    3    4                                                            
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    9                                                            
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   14                                                            
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   24    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diiron tris(sulphate)	ChEBI
Diiron trisulfate	ChEBI
Ferric persulfate	ChEBI
Ferric sesquisulfate	ChEBI
Ferric sulfate	ChEBI
Ferric tersulfate	ChEBI
Iron persulfate	ChEBI
Iron sesquisulfate	ChEBI
Iron tersulfate	ChEBI
Iron(III) sulfate(VI)	ChEBI
Iron(III) sulfate	ChEBI
Diiron tris(sulfate)	Generator
Diiron tris(sulfuric acid)	Generator
Diiron tris(sulphuric acid)	Generator
Diiron trisulfuric acid	Generator
Diiron trisulphate	Generator
Diiron trisulphuric acid	Generator
Ferric persulfuric acid	Generator
Ferric persulphate	Generator
Ferric persulphuric acid	Generator
Ferric sesquisulfuric acid	Generator
Ferric sesquisulphate	Generator
Ferric sesquisulphuric acid	Generator
Ferric sulfuric acid	Generator
Ferric sulphate	Generator
Ferric sulphuric acid	Generator
Ferric tersulfuric acid	Generator
Ferric tersulphate	Generator
Ferric tersulphuric acid	Generator
Iron persulfuric acid	Generator
Iron persulphate	Generator
Iron persulphuric acid	Generator
Iron sesquisulfuric acid	Generator
Iron sesquisulphate	Generator
Iron sesquisulphuric acid	Generator
Iron tersulfuric acid	Generator
Iron tersulphate	Generator
Iron tersulphuric acid	Generator
Iron(III) sulfuric acid(VI)	Generator
Iron(III) sulphate(VI)	Generator
Iron(III) sulphuric acid(VI)	Generator
Iron(III) sulfuric acid	Generator
Iron(III) sulphate	Generator
Iron(III) sulphuric acid	Generator
Iron(3+) sulfuric acid	Generator
Iron(3+) sulphate	Generator
Iron(3+) sulphuric acid	Generator
Ferric sulfate heptahydrate	MeSH
Ferric sulfate hexahydrate	MeSH
Ferric sulfate hydrate	MeSH
Ferric sulfate monohydrate	MeSH
Ferric sulfate nonahydrate	MeSH
Ferric sulfate tetrahydrate	MeSH
Ferric sulfate trihydrate	MeSH
Ferric sulfate, basic	MeSH
Polyferric sulfate	MeSH
Iron(III) sulfuric acid (fe2(so4)3)	Generator
Iron(III) sulphate (fe2(so4)3)	Generator
Iron(III) sulphuric acid (fe2(so4)3)	Generator

Chemical Formula

Fe₂O₁₂S₃

Average Molecular Weight

399.878

Monoisotopic Molecular Weight

399.7250718

IUPAC Name

diiron(3+) ion trisulfate

Traditional Name

diiron(3+) ion trisulfate

CAS Registry Number

Not 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 Key

RUTXIHLAWFEWGM-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.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Transition metal oxoanionic compounds

Sub Class

Transition metal sulfates

Direct Parent

Transition metal sulfates

Alternative Parents

Substituents

Transition metal sulfate
Inorganic oxide
Inorganic salt

Molecular Framework

Not Available

External Descriptors

metal sulfate (CHEBI:53438 )
iron molecular entity (CHEBI:53438 )

Ontology

Not Available

Exogenous (HMDB: HMDB0303489)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.84	ChemAxon
pKa (Strongest Acidic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	11.53 m³·mol⁻¹	ChemAxon
Polarizability	5.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	188.542	32859911
AllCCS	[M+H-H2O]+	185.99	32859911
AllCCS	[M+Na]+	191.57	32859911
AllCCS	[M+NH4]+	190.896	32859911
AllCCS	[M-H]-	99.527	32859911
AllCCS	[M+Na-2H]-	99.939	32859911
AllCCS	[M+HCOO]-	100.453	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iron(III) sulfate (Fe2(SO4)3) 10V, Positive-QTOF	splash10-0udi-0000900000-99d7420083777d4f9280	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iron(III) sulfate (Fe2(SO4)3) 20V, Positive-QTOF	splash10-0udi-0000900000-99d7420083777d4f9280	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iron(III) sulfate (Fe2(SO4)3) 40V, Positive-QTOF	splash10-0udi-0000900000-99d7420083777d4f9280	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iron(III) sulfate (Fe2(SO4)3) 10V, Negative-QTOF	splash10-0002-0009000000-74d7a5bab4ac73f471a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iron(III) sulfate (Fe2(SO4)3) 20V, Negative-QTOF	splash10-0002-0009000000-74d7a5bab4ac73f471a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iron(III) sulfate (Fe2(SO4)3) 40V, Negative-QTOF	splash10-0002-0009000000-74d7a5bab4ac73f471a3	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014634

KNApSAcK ID

Not Available

Chemspider ID

23211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Iron(III)_sulfate

METLIN ID

Not Available

PubChem Compound

24826

PDB ID

Not Available

ChEBI ID

53438

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1311651

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Iron(III) sulfate (Fe2(SO4)3) (HMDB0303489)

MOL for HMDB0303489 (Iron(III) sulfate (Fe2(SO4)3))

3D MOL for HMDB0303489 (Iron(III) sulfate (Fe2(SO4)3))

3D SDF for HMDB0303489 (Iron(III) sulfate (Fe2(SO4)3))

3D-SDF for HMDB0303489 (Iron(III) sulfate (Fe2(SO4)3))

PDB for HMDB0303489 (Iron(III) sulfate (Fe2(SO4)3))

3D PDB for HMDB0303489 (Iron(III) sulfate (Fe2(SO4)3))

SMILES for HMDB0303489 (Iron(III) sulfate (Fe2(SO4)3))

INCHI for HMDB0303489 (Iron(III) sulfate (Fe2(SO4)3))

Structure for HMDB0303489 (Iron(III) sulfate (Fe2(SO4)3))

3D Structure for HMDB0303489 (Iron(III) sulfate (Fe2(SO4)3))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra