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Showing metabocard for Iron(III) chloride (HMDB0303404)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:38:57 UTC
Update Date2021-09-24 01:38:57 UTC
HMDB IDHMDB0303404
Secondary Accession NumbersNone
Metabolite Identification
Common NameIron(III) chloride
DescriptionNutrient supplement. Iron(III) chloride is a mild oxidising agent, for example capable of oxidising copper(I) chloride to copper(II) chloride. Reducing agents such as hydrazine convert iron(III) chloride to complexes of iron(II).; Iron(III) chloride is a moderately strong Lewis acid, forming adducts with Lewis bases such as triphenylphosphine oxide, e.g. FeCl3(OPPh3)2 where Ph = phenyl.; Iron(III) chloride, also called ferric chloride, is an industrial scale commodity chemical compound, with the formula FeCl3. The colour of iron(III) chloride crystals depends on the viewing angle: by reflected light the crystals appear dark green, but by transmitted light they appear purple-red. Anhydrous iron(III) chloride is deliquescent, forming hydrated hydrogen chloride mists in moist air. It is rarely observed in its natural form, mineral molysite, known mainly from some fumaroles.; The ferric chloride test is a traditional colorimetric test for phenols, which uses a 1% iron(III) chloride solution that has been neutralised with sodium hydroxide until a slight precipitate of FeO(OH) is formed. The mixture is filtered before use. The organic substance is dissolved in water, methanol or ethanol, then the neutralised iron(III) chloride solution is added?a transient or permanent coloration (usually purple, green or blue) indicates the presence of a phenol or enol.; When dissolved in water, iron(III) chloride undergoes hydrolysis and gives off heat in an exothermic reaction. The resulting brown, acidic, and corrosive solution is used as a coagulant in sewage treatment and drinking water production, and as an etchant for copper-based metals in printed circuit boards. Anhydrous iron(III) chloride is a fairly strong Lewis acid, and it is used as a catalyst in organic synthesis.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303404 (Iron(III) chloride)


  Mrv0541 02241216462D          

  4  0  0  0  0  0            999 V2000
    4.5581  -23.0092    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    4.5581   68.9429    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   78.1911  -68.9429    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  -78.1911  -68.9429    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
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3D MOL for HMDB0303404 (Iron(III) chloride)

HMDB0303404
     RDKit          3D
Iron(III) chloride
  4  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  4   1  -1   2  -1   3  -1   4   3
M  END
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3D SDF for HMDB0303404 (Iron(III) chloride)


  Mrv0541 02241216462D          

  4  0  0  0  0  0            999 V2000
    4.5581  -23.0092    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    4.5581   68.9429    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   78.1911  -68.9429    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  -78.1911  -68.9429    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
> <DATABASE_ID>
HMDB0303404

> <DATABASE_NAME>
hmdb

> <SMILES>
[Cl-].[Cl-].[Cl-].[Fe+3]

> <INCHI_IDENTIFIER>
InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3

> <INCHI_KEY>
RBTARNINKXHZNM-UHFFFAOYSA-K

> <FORMULA>
Cl3Fe

> <MOLECULAR_WEIGHT>
162.204

> <EXACT_MASS>
160.841500254

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion trichloride

> <JCHEM_LOGP>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.000000000000001

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion trichloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303404 (Iron(III) chloride)

HMDB0303404
     RDKit          3D
Iron(III) chloride
  4  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  4   1  -1   2  -1   3  -1   4   3
M  END
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PDB for HMDB0303404 (Iron(III) chloride)

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       8.508 -42.951   0.000  0.00  0.00          Fe+3
HETATM    2 Cl   UNK     0       8.508 128.693   0.000  0.00  0.00          Cl-1
HETATM    3 Cl   UNK     0     145.957-128.693   0.000  0.00  0.00          Cl-1
HETATM    4 Cl   UNK     0    -145.957-128.693   0.000  0.00  0.00          Cl-1
MASTER        0    0    0    0    0    0    0    0    4    0    0    0
END
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3D PDB for HMDB0303404 (Iron(III) chloride)

COMPND    HMDB0303404
HETATM    1 CL1  UNL     1       0.000   0.000   0.000  1.00  0.00          CL1-
HETATM    2 CL2  UNL     1       0.000   0.000   0.000  1.00  0.00          CL1-
HETATM    3 CL3  UNL     1       0.000   0.000   0.000  1.00  0.00          CL1-
HETATM    4 FE1  UNL     1       0.000   0.000   0.000  1.00  0.00          FE3+
END
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SMILES for HMDB0303404 (Iron(III) chloride)

[Cl-].[Cl-].[Cl-].[Fe+3]
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INCHI for HMDB0303404 (Iron(III) chloride)

InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[FeCl3]ChEBI
FeCl3ChEBI
Ferric chlorideChEBI
Ferric chloride dihydrateMeSH
Ferric chloride, 2H2-labeled CPD, hexahydrateMeSH
Ferric chloride, 55fe-labeled CPDMeSH
Iron sesquichlorideMeSH
Ferric chloride (2:9) hydrateMeSH
Ferric chloride monohydrateMeSH
Ferric chloride trihydrateMeSH
Ferric chloride dodecahydrateMeSH
Ferric chloride nonahydrateMeSH
Ferric chloride, 59fe-labeled CPDMeSH
Iron perchlorideMeSH
Ferric chloride (2:5) hydrateMeSH
Ferric chloride hexahydrateMeSH
Ferric chloride hydrateMeSH
Ferric chloride sesquihydrateMeSH
Chemical FormulaCl3Fe
Average Molecular Weight162.204
Monoisotopic Molecular Weight160.841500254
IUPAC Nameiron(3+) ion trichloride
Traditional Nameiron(3+) ion trichloride
CAS Registry NumberNot Available
SMILES
[Cl-].[Cl-].[Cl-].[Fe+3]
InChI Identifier
InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3
InChI KeyRBTARNINKXHZNM-UHFFFAOYSA-K
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as transition metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a transition metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassTransition metal salts
Sub ClassTransition metal chlorides
Direct ParentTransition metal chlorides
Alternative Parents
Substituents
  • Transition metal chloride
  • Inorganic chloride salt
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot 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-0.77ChemAxon
pKa (Strongest Acidic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+161.51532859911
AllCCS[M+H-H2O]+157.44532859911
AllCCS[M+Na]+166.41432859911
AllCCS[M+NH4]+165.31632859911
AllCCS[M-H]-387.40832859911
AllCCS[M+Na-2H]-399.39832859911
AllCCS[M+HCOO]-412.41932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) chloride 10V, Positive-QTOFsplash10-03di-0900000000-b26c7ce54897e32d75ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) chloride 20V, Positive-QTOFsplash10-03di-0900000000-b26c7ce54897e32d75ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) chloride 40V, Positive-QTOFsplash10-03di-0900000000-b26c7ce54897e32d75ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) chloride 10V, Negative-QTOFsplash10-0a4i-0900000000-b71ea7e5f570f6a7b32d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) chloride 20V, Negative-QTOFsplash10-0a4i-0900000000-b71ea7e5f570f6a7b32d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) chloride 40V, Negative-QTOFsplash10-0a4i-0900000000-b71ea7e5f570f6a7b32d2016-08-03Wishart 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 IDFDB013208
KNApSAcK IDNot Available
Chemspider ID22792
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIron(III)_chloride
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID30808
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1252181
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available