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Showing NP-Card for Cobalt sulfate (NP0337254)

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Record Information
Version2.0
Created at2024-09-11 10:02:21 UTC
Updated at2024-09-11 10:02:21 UTC
NP-MRD IDNP0337254
Secondary Accession NumbersNone
Natural Product Identification
Common NameCobalt sulfate
DescriptionCobalt sulfate, also known as cobalt brown or COSO4, 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. The salts are paramagnetic.It forms by the reaction of metallic cobalt, its oxide, hydroxide, or carbonate with aqueous sulfuric acid. Cobalt sulfate is an extremely strong acidic compound (based on its pKa). Outside of the human body, cobalt sulfate has been detected, but not quantified in, alcoholic beverages. This could make cobalt sulfate a potential biomarker for the consumption of these foods. For these purposes, the cobalt sulfate is produced by treating cobalt oxide with sulfuric acid. Cobalt sulfate is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Cobalt(II) sulfate is any of the inorganic compounds with the formula CoSO4(H2O)x. Properties, preparation, and structure Cobalt(II) sulfate heptahydrate appears as red monoclinic crystals that liquify around 100 °C and become anhydrous at 250 °C. Hydrated cobalt(II) sulfate is used in the preparation of pigments, as well as in the manufacture of other cobalt salts. Upon inhalation of salts, there is some evidence for carcinogenicity.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337254 (Cobalt sulfate)


  Mrv0541 02241216502D          

  6  4  0  0  0  0            999 V2000
    0.6599   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.4123    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1647    0.4123    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4853   -1.2377    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  CHG  3   4  -1   5  -1   6   2
M  END
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3D MOL for NP0337254 (Cobalt sulfate)

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3D SDF for NP0337254 (Cobalt sulfate)

  Mrv0541 02241216502D          

  6  4  0  0  0  0            999 V2000
    0.6599   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.4123    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1647    0.4123    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4853   -1.2377    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  CHG  3   4  -1   5  -1   6   2
M  END
> <DATABASE_ID>
NP0337254

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
KTVIXTQDYHMGHF-UHFFFAOYSA-L

> <FORMULA>
CoO4S

> <MOLECULAR_WEIGHT>
154.996

> <EXACT_MASS>
154.884929372

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805285750407586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-cobalt(2+) ion 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>
80.26

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
λ²-cobalt(2+) ion sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337254 (Cobalt sulfate)
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PDB for NP0337254 (Cobalt sulfate)
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       1.232  -0.770   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       1.232   0.770   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       1.232   2.310   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.773   0.770   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -0.307   0.770   0.000  0.00  0.00           O-1
HETATM    6 Co   UNK     0      -2.773  -2.310   0.000  0.00  0.00          Co+2
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    8    0
END

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3D PDB for NP0337254 (Cobalt sulfate)
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SMILES for NP0337254 (Cobalt sulfate)
[Co++].[O-]S([O-])(=O)=O
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INCHI for NP0337254 (Cobalt sulfate)
InChI=1S/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
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Synonyms
ValueSource
Cobalt (2+) sulfateChEBI
Cobalt brownChEBI
Cobalt monosulfateChEBI
Cobalt(II) sulfateChEBI
Cobaltous sulfateChEBI
CoSO4ChEBI
Cobalt (2+) sulfuric acidGenerator
Cobalt (2+) sulphateGenerator
Cobalt (2+) sulphuric acidGenerator
Cobalt monosulfuric acidGenerator
Cobalt monosulphateGenerator
Cobalt monosulphuric acidGenerator
Cobalt(II) sulfuric acidGenerator
Cobalt(II) sulphateGenerator
Cobalt(II) sulphuric acidGenerator
Cobaltous sulfuric acidGenerator
Cobaltous sulphateGenerator
Cobaltous sulphuric acidGenerator
Cobalt sulfuric acidGenerator
Cobalt sulphateGenerator
Cobalt sulphuric acidGenerator
Cobalt sulfate, heptahydrateMeSH
Chemical FormulaCoO4S
Average Mass154.9960 Da
Monoisotopic Mass154.88493 Da
IUPAC Nameλ²-cobalt(2+) ion sulfate
Traditional Nameλ²-cobalt(2+) ion sulfate
CAS Registry NumberNot Available
SMILES
[Co++].[O-]S([O-])(=O)=O
InChI Identifier
InChI=1S/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
InChI KeyKTVIXTQDYHMGHF-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 cobalt salt
    • 

  • 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 IDHMDB0035000  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013604  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC17383  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCobalt(II) sulfate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID53470  
Good Scents IDNot Available
References
General References