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Showing NP-Card for Iron vitriol (NP0338321)

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Record Information
Version2.0
Created at2024-09-11 14:54:09 UTC
Updated at2024-09-11 14:54:09 UTC
NP-MRD IDNP0338321
Secondary Accession NumbersNone
Natural Product Identification
Common NameIron vitriol
Description Iron vitriol was first documented in 1986 (PMID: 3729890).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338321 (Iron vitriol)


  Mrv0541 02241220292D          

 13  4  0  0  0  0            999 V2000
    2.4334   -1.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -1.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484   -1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    0.4121    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    3.4234    0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.0721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    1.0721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5984    1.0721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4234    1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  CHG  3   8   2  11  -1  12  -1
M  END
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3D MOL for NP0338321 (Iron vitriol)

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3D SDF for NP0338321 (Iron vitriol)

  Mrv0541 02241220292D          

 13  4  0  0  0  0            999 V2000
    2.4334   -1.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -1.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484   -1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    0.4121    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    3.4234    0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.0721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    1.0721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5984    1.0721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4234    1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  CHG  3   8   2  11  -1  12  -1
M  END
> <DATABASE_ID>
NP0338321

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/Fe.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2

> <INCHI_KEY>
SURQXAFEQWPFPV-UHFFFAOYSA-L

> <FORMULA>
FeH14O11S

> <MOLECULAR_WEIGHT>
278.015

> <EXACT_MASS>
277.960624113

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.80529087763678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138693

> <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 heptahydrate sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338321 (Iron vitriol)
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PDB for NP0338321 (Iron vitriol)
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  O   UNK     0       4.542  -3.387   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -3.618  -3.541   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -0.692  -3.541   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.082  -3.387   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       6.698  -3.541   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -7.930  -3.233   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.078  -3.541   0.000  0.00  0.00           O+0
HETATM    8 Fe   UNK     0      -2.078   0.769   0.000  0.00  0.00          Fe+2
HETATM    9  O   UNK     0       6.390   0.461   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       6.390   2.001   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       7.930   2.001   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       4.850   2.001   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       6.390   3.541   0.000  0.00  0.00           O+0
CONECT    9   10                                                            
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0    8    0
END

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3D PDB for NP0338321 (Iron vitriol)
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SMILES for NP0338321 (Iron vitriol)
O.O.O.O.O.O.O.[Fe++].[O-]S([O-])(=O)=O
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INCHI for NP0338321 (Iron vitriol)
InChI=1S/Fe.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2
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Synonyms
ValueSource
CopperasChEBI
Fero-gradumetChEBI
Ferrous sulfate heptahydrateChEBI
Ferrous sulfate.7H2OChEBI
FeSO4.7H2OChEBI
Green vitriolChEBI
Iron vitriolChEBI
Iron(II) sulfate.7H2OChEBI
Iron(2+) sulfate.7H2OChEBI
MelanteriteChEBI
Melanterite mineralChEBI
Tetucur-SChEBI
Ferrous sulfate hydrateKegg
Ferrous sulfuric acid heptahydric acidGenerator
Ferrous sulphate heptahydrateGenerator
Ferrous sulphuric acid heptahydric acidGenerator
Ferrous sulfuric acid.7H2OGenerator
Ferrous sulphate.7H2OGenerator
Ferrous sulphuric acid.7H2OGenerator
Iron(II) sulfuric acid.7H2OGenerator
Iron(II) sulphate.7H2OGenerator
Iron(II) sulphuric acid.7H2OGenerator
Iron(2+) sulfuric acid.7H2OGenerator
Iron(2+) sulphate.7H2OGenerator
Iron(2+) sulphuric acid.7H2OGenerator
Ferrous sulfuric acid hydric acidGenerator
Ferrous sulphate hydrateGenerator
Ferrous sulphuric acid hydric acidGenerator
Ferrous sulfuric acid anhydrousGenerator
Ferrous sulphate anhydrousGenerator
Ferrous sulphuric acid anhydrousGenerator
CeferroMeSH
ConferonMeSH
Eisensulfat stadaMeSH
FERROinfantMeSH
FeratabMeSH
FerogradumetMeSH
FerrogammaMeSH
HaemoprotectMeSH
PlastuferMeSH
Ferrous sulfate, heptahydrateMeSH
Ferro-gradumetMeSH
Mol-ironMeSH
Vitaferro kapselnMeSH
Ferrous sulfateMeSH
AktiferrinMeSH
FeospanMeSH
FerodanMeSH
HemobionMeSH
KenduralMeSH
Slow-feMeSH
Ferrous sulphateMeSH
Apo-ferrous sulfateMeSH
Eisendragees-ratiopharmMeSH
Fer-gen-solMeSH
Fer-in-solMeSH
FerrogradMeSH
HemoferMeSH
HämatopanMeSH
BioferMeSH
Iron(II) sulfate heptahydrateMeSH
Chemical FormulaFeH14O11S
Average Mass278.0150 Da
Monoisotopic Mass277.96062 Da
IUPAC Nameλ²-iron(2+) ion heptahydrate sulfate
Traditional Nameλ²-iron(2+) ion heptahydrate sulfate
CAS Registry NumberNot Available
SMILES
O.O.O.O.O.O.O.[Fe++].[O-]S([O-])(=O)=O
InChI Identifier
InChI=1S/Fe.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2
InChI KeySURQXAFEQWPFPV-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 IDDB13257  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014741  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD0-2418  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62662  
PDB IDNot Available
ChEBI ID75836  
Good Scents IDNot Available
References
General References
  1. Wallner-Pendleton E, Froman DP, Hedstrom O: Identification of ferrous sulfate toxicity in a commercial broiler flock. Avian Dis. 1986 Apr-Jun;30(2):430-2. [PubMed:3729890  ]