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Showing NP-Card for Iron(II) sulfate (FeSO4) (NP0337975)

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Record Information
Version2.0
Created at2024-09-11 13:17:15 UTC
Updated at2024-09-11 13:17:15 UTC
NP-MRD IDNP0337975
Secondary Accession NumbersNone
Natural Product Identification
Common NameIron(II) sulfate (FeSO4)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337975 (Iron(II) sulfate (FeSO4))


  Mrv0541 02241219162D          

  6  4  0  0  0  0            999 V2000
   -0.3808   -0.9516    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0154    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
M  CHG  3   1   2   2  -1   4  -1
M  END
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3D MOL for NP0337975 (Iron(II) sulfate (FeSO4))

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3D SDF for NP0337975 (Iron(II) sulfate (FeSO4))

  Mrv0541 02241219162D          

  6  4  0  0  0  0            999 V2000
   -0.3808   -0.9516    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0154    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <DATABASE_ID>
NP0337975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Fe++].[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2

> <INCHI_KEY>
BAUYGSIQEAFULO-UHFFFAOYSA-L

> <FORMULA>
FeO4S

> <MOLECULAR_WEIGHT>
151.908

> <EXACT_MASS>
151.886671311

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805291890677037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <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>
λ²-iron(2+) ion sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337975 (Iron(II) sulfate (FeSO4))
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PDB for NP0337975 (Iron(II) sulfate (FeSO4))
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      -0.711  -1.776   0.000  0.00  0.00          Fe+2
HETATM    2  O   UNK     0       0.000  -0.592   0.000  0.00  0.00           O-1
HETATM    3  S   UNK     0       0.000   0.592   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       0.000   1.776   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -1.895   0.592   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.895   0.592   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    8    0
END

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3D PDB for NP0337975 (Iron(II) sulfate (FeSO4))
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SMILES for NP0337975 (Iron(II) sulfate (FeSO4))
[Fe++].[O-]S([O-])(=O)=O
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INCHI for NP0337975 (Iron(II) sulfate (FeSO4))
InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
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Synonyms
ValueSource
Fe(II)so4ChEBI
Ferrous sulfateChEBI
Ferrous sulfate (anh.)ChEBI
Ferrous sulfate (anhydrous)ChEBI
Ferrous sulfate anhydrousChEBI
FeSO4ChEBI
Iron sulfate (1:1)ChEBI
Iron(2+) sulfate (anh.)ChEBI
Iron(II) sulfateChEBI
Iron(II) sulfate (1:1)ChEBI
Ferrous sulfuric acidGenerator
Ferrous sulphateGenerator
Ferrous sulphuric acidGenerator
Ferrous sulfuric acid (anh.)Generator
Ferrous sulphate (anh.)Generator
Ferrous sulphuric acid (anh.)Generator
Ferrous sulfuric acid (anhydrous)Generator
Ferrous sulphate (anhydrous)Generator
Ferrous sulphuric acid (anhydrous)Generator
Ferrous sulfuric acid anhydrousGenerator
Ferrous sulphate anhydrousGenerator
Ferrous sulphuric acid anhydrousGenerator
Iron sulfuric acid (1:1)Generator
Iron sulphate (1:1)Generator
Iron sulphuric acid (1:1)Generator
Iron(2+) sulfuric acid (anh.)Generator
Iron(2+) sulphate (anh.)Generator
Iron(2+) sulphuric acid (anh.)Generator
Iron(II) sulfuric acidGenerator
Iron(II) sulphateGenerator
Iron(II) sulphuric acidGenerator
Iron(II) sulfuric acid (1:1)Generator
Iron(II) sulphate (1:1)Generator
Iron(II) sulphuric acid (1:1)Generator
Iron(II) sulfuric acid (feso4)Generator
Iron(II) sulphate (feso4)Generator
Iron(II) sulphuric acid (feso4)Generator
Iron(II) sulfate heptahydrateMeSH
Eisensulfat stadaMeSH
Slow-feMeSH
FeratabMeSH
Fero-gradumetMeSH
HemobionMeSH
PlastuferMeSH
Ferro-gradumetMeSH
HaemoprotectMeSH
FerogradumetMeSH
Eisendragees-ratiopharmMeSH
FerrogradMeSH
FerrogammaMeSH
Fer-in-solMeSH
FERROinfantMeSH
KenduralMeSH
ConferonMeSH
CeferroMeSH
Mol-ironMeSH
Ferrous sulfate, heptahydrateMeSH
FeospanMeSH
Vitaferro kapselnMeSH
FerodanMeSH
Apo-ferrous sulfateMeSH
AktiferrinMeSH
HemoferMeSH
BioferMeSH
Fer-gen-solMeSH
HämatopanMeSH
λ²-iron(2+) ion sulfuric acidGenerator
λ²-iron(2+) ion sulphateGenerator
λ²-iron(2+) ion sulphuric acidGenerator
Chemical FormulaFeO4S
Average Mass151.9080 Da
Monoisotopic Mass151.88667 Da
IUPAC Nameλ²-iron(2+) ion sulfate
Traditional Nameλ²-iron(2+) ion sulfate
CAS Registry NumberNot Available
SMILES
[Fe++].[O-]S([O-])(=O)=O
InChI Identifier
InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
InChI KeyBAUYGSIQEAFULO-UHFFFAOYSA-L
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 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.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassTransition metal oxoanionic compounds  
Sub ClassTransition metal sulfates  
Direct ParentTransition metal sulfates  
Alternative Parents
Substituents
  • Transition metal sulfate
    • 

  • Inorganic oxide
    • 

  • 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-0.84ChemAxon
pKa (Strongest Acidic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.53 m³·mol⁻¹ChemAxon
Polarizability5.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT000084  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014740  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD0-2386  
BiGG IDNot Available
Wikipedia LinkIron(II)_sulfate  
METLIN IDNot Available
PubChem Compound24393  
PDB IDNot Available
ChEBI ID75832  
Good Scents IDNot Available
References
General ReferencesNot Available