Showing metabocard for iron(III) oxide-hydroxide (MMDBc0056039)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 20:13:59 UTC
Update Date2025-10-07 16:09:31 UTC
Metabolite IDMMDBc0056039
Metabolite Identification
Common Nameiron(III) oxide-hydroxide
DescriptionIron(III) oxide-hydroxide is a chemical compound belonging to the class of metal oxides and hydroxides. Its structure typically consists of iron ions coordinated with hydroxide groups, forming a network that contributes to its properties as an adsorbent. In various studies, iron(III) oxide-hydroxide has been utilized to enhance the adsorption capabilities of materials, particularly for the removal of heavy metals such as lead(II) ions from aqueous solutions. For instance, modifications of sugarcane bagasse with iron(III) oxide-hydroxide have been shown to significantly improve its efficacy in lead adsorption (PMID:36725878 , PMID:36702856 ). The incorporation of iron(III) oxide-hydroxide into zeolite A and sugarcane bagasse bead formulations has been characterized through various analytical techniques, revealing its impact on the physical and chemical properties of the adsorbents (PMID:36725878 , PMID:36702856 ). Additionally, studies have demonstrated that iron(III) oxide-hydroxide can enhance the performance of other materials, such as lemon peel beads, by improving their material efficiency compared to alternatives like zinc oxide (PMID:36406531 ). This highlights its potential applications in environmental remediation and material science.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fae01bba7b8>


  Mrv1652306172222132D          

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   3  -1
M  END
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3D MOL for #<Metabolite:0x00007fae01bba7b8>

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3D SDF for #<Metabolite:0x00007fae01bba7b8>

  Mrv1652306172222132D          

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
MMDBc0056039

> <DATABASE_NAME>
MIME

> <SMILES>
O.[OH-].[Fe]

> <INCHI_IDENTIFIER>
InChI=1S/Fe.2H2O/h;2*1H2/p-1

> <INCHI_KEY>
HDMKAUUMGFGBRJ-UHFFFAOYSA-M

> <FORMULA>
FeH3O2

> <MOLECULAR_WEIGHT>
90.868

> <EXACT_MASS>
90.948789

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrate iron hydroxide

> <JCHEM_LOGP>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hydrate iron hydroxide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fae01bba7b8>
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PDB for #<Metabolite:0x00007fae01bba7b8>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe+0
HETATM    2  O   UNK     0       4.400   0.000   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O-1
MASTER        0    0    0    0    0    0    0    0    3    0    0    0
END

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3D PDB for #<Metabolite:0x00007fae01bba7b8>
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SMILES for #<Metabolite:0x00007fae01bba7b8>
O.[OH-].[Fe]
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INCHI for #<Metabolite:0x00007fae01bba7b8>
InChI=1S/Fe.2H2O/h;2*1H2/p-1
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Synonyms
ValueSource
Hydric acid iron hydroxideGenerator
Molecular FormulaFeH3O2
Average Mass90.868
Monoisotopic Mass90.948789
IUPAC Namehydrate iron hydroxide
Traditional Namehydrate iron hydroxide
CAS Registry NumberNot Available
SMILES
O.[OH-].[Fe]
InChI Identifier
InChI=1S/Fe.2H2O/h;2*1H2/p-1
InChI KeyHDMKAUUMGFGBRJ-UHFFFAOYSA-M