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Showing NP-Card for Iron(III) chloride (NP0337227)

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Record Information
Version2.0
Created at2024-09-11 09:54:54 UTC
Updated at2024-09-11 09:54:54 UTC
NP-MRD IDNP0337227
Secondary Accession NumbersNone
Natural Product Identification
Common NameIron(III) chloride
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337227 (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 NP0337227 (Iron(III) chloride)

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3D SDF for NP0337227 (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>
NP0337227

> <DATABASE_NAME>
NP-MRD

> <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 NP0337227 (Iron(III) chloride)
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PDB for NP0337227 (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 NP0337227 (Iron(III) chloride)
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SMILES for NP0337227 (Iron(III) chloride)
[Cl-].[Cl-].[Cl-].[Fe+3]
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INCHI for NP0337227 (Iron(III) chloride)
InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3
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View in JSmol
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 Mass162.2040 Da
Monoisotopic Mass160.84150 Da
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
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 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
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-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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013208  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIron(III)_chloride  
METLIN IDNot Available
PubChem Compound24380  
PDB IDNot Available
ChEBI ID30808  
Good Scents IDNot Available
References
General ReferencesNot Available