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Showing NP-Card for Iron(III) oxide (Fe2O3) (NP0337187)

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Record Information
Version2.0
Created at2024-09-11 09:43:43 UTC
Updated at2024-09-11 09:43:43 UTC
NP-MRD IDNP0337187
Secondary Accession NumbersNone
Natural Product Identification
Common NameIron(III) oxide (Fe2O3)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337187 (Iron(III) oxide (Fe2O3))


  Mrv0541 02241216372D          

  5  0  0  0  0  0            999 V2000
  -98.4898  -56.7695    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  -98.4898   18.9475    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  -30.2797   56.7695    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   30.2797   18.9475    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   98.4898   56.7695    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
M  CHG  5   1   3   2   3   3  -2   4  -2   5  -2
M  END
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3D MOL for NP0337187 (Iron(III) oxide (Fe2O3))

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3D SDF for NP0337187 (Iron(III) oxide (Fe2O3))

  Mrv0541 02241216372D          

  5  0  0  0  0  0            999 V2000
  -98.4898  -56.7695    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  -98.4898   18.9475    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  -30.2797   56.7695    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   30.2797   18.9475    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   98.4898   56.7695    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
M  CHG  5   1   3   2   3   3  -2   4  -2   5  -2
M  END
> <DATABASE_ID>
NP0337187

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2Fe.3O/q2*+3;3*-2

> <INCHI_KEY>
LIKBJVNGSGBSGK-UHFFFAOYSA-N

> <FORMULA>
Fe2O3

> <MOLECULAR_WEIGHT>
159.688

> <EXACT_MASS>
159.854628132

> <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>
diiron(3+) ion trioxidandiide

> <JCHEM_LOGP>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.7

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7999999999999998

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
diiron(3+) ion trioxidandiide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337187 (Iron(III) oxide (Fe2O3))
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PDB for NP0337187 (Iron(III) oxide (Fe2O3))
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    -183.848-105.970   0.000  0.00  0.00          Fe+3
HETATM    2 Fe   UNK     0    -183.848  35.369   0.000  0.00  0.00          Fe+3
HETATM    3  O   UNK     0     -56.522 105.970   0.000  0.00  0.00           O-2
HETATM    4  O   UNK     0      56.522  35.369   0.000  0.00  0.00           O-2
HETATM    5  O   UNK     0     183.848 105.970   0.000  0.00  0.00           O-2
MASTER        0    0    0    0    0    0    0    0    5    0    0    0
END

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3D PDB for NP0337187 (Iron(III) oxide (Fe2O3))
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SMILES for NP0337187 (Iron(III) oxide (Fe2O3))
[O--].[O--].[O--].[Fe+3].[Fe+3]
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INCHI for NP0337187 (Iron(III) oxide (Fe2O3))
InChI=1S/2Fe.3O/q2*+3;3*-2
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View in JSmol
Synonyms
ValueSource
ColcotharMeSH
Ferric oxide redMeSH
MaghemiteMeSH
Red iron oxideMeSH
Ferric oxide hydrateMeSH
Ferric oxide monohydrateMeSH
gamma-Ferric oxideMeSH
Ferric oxideMeSH
LepidocrociteMeSH
HematiteMeSH
Iron oxideMeSH
Chemical FormulaFe2O3
Average Mass159.6880 Da
Monoisotopic Mass159.85463 Da
IUPAC Namediiron(3+) ion trioxidandiide
Traditional Namediiron(3+) ion trioxidandiide
CAS Registry NumberNot Available
SMILES
[O--].[O--].[O--].[Fe+3].[Fe+3]
InChI Identifier
InChI=1S/2Fe.3O/q2*+3;3*-2
InChI KeyLIKBJVNGSGBSGK-UHFFFAOYSA-N
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 miscellaneous mixed metal/non-metals. These are inorganic compounds containing non-metal as well as metal atoms but not belonging to afore mentioned classes.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassMiscellaneous mixed metal/non-metals  
Sub ClassNot Available
Direct ParentMiscellaneous mixed metal/non-metals  
Alternative Parents
Substituents
  • Inorganic salt
    • 

  • Miscellaneous mixed metal/non-metal
Molecular FrameworkNot Available
External DescriptorsNot Available
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)15.7ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
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 IDFDB013265  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14833  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available