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Showing NP-Card for Copper sulfate (NP0334826)

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Record Information
Version2.0
Created at2024-09-10 20:08:44 UTC
Updated at2024-09-10 20:08:44 UTC
NP-MRD IDNP0334826
Secondary Accession NumbersNone
Natural Product Identification
Common NameCopper sulfate
DescriptionCupric sulfate, also known as copper sulfate or CUSO4, 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. Cupric sulfate is an extremely strong acidic compound (based on its pKa). Cupric sulfate is a potentially toxic compound. Physiologically normal levels of copper in the body are held constant by alterations in the rate and amount of copper absorption, compartmental distribution, and excretion.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334826 (Copper sulfate)


  Mrv0541 02241204342D          

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    2.8286   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    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 NP0334826 (Copper sulfate)

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3D SDF for NP0334826 (Copper sulfate)

  Mrv0541 02241204342D          

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    2.8286   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    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>
NP0334826

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
ARUVKPQLZAKDPS-UHFFFAOYSA-L

> <FORMULA>
CuO4S

> <MOLECULAR_WEIGHT>
159.609

> <EXACT_MASS>
158.881330257

> <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>
copper(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>
copper(2+) ion sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334826 (Copper sulfate)
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PDB for NP0334826 (Copper 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 Cu   UNK     0       0.000   0.000   0.000  0.00  0.00          Cu+2
HETATM    2  O   UNK     0       5.280  -1.540   0.000  0.00  0.00           O-1
HETATM    3  S   UNK     0       5.280   0.000   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       5.280   1.540   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       6.820   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.740   0.000   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 NP0334826 (Copper sulfate)
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SMILES for NP0334826 (Copper sulfate)
[Cu++].[O-]S([O-])(=O)=O
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INCHI for NP0334826 (Copper sulfate)
InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
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View in JSmol
Synonyms
ValueSource
Copper sulfateChEBI
Cupric sulfate anhydrousChEBI
CuSO4ChEBI
Copper(II) sulfateKegg
Copper sulfuric acidGenerator
Copper sulphateGenerator
Copper sulphuric acidGenerator
Cupric sulfuric acid anhydrousGenerator
Cupric sulphate anhydrousGenerator
Cupric sulphuric acid anhydrousGenerator
Copper(II) sulfuric acidGenerator
Copper(II) sulphateGenerator
Copper(II) sulphuric acidGenerator
Cupric sulfuric acidGenerator
Cupric sulphateGenerator
Cupric sulphuric acidGenerator
Cupric sulfateChEBI
Sulfate, copperMeSH
Sulfate, cupricMeSH
Vitriol, blueMeSH
Blue vitriolMeSH
Chemical FormulaCuO4S
Average Mass159.6090 Da
Monoisotopic Mass158.88133 Da
IUPAC Namecopper(2+) ion sulfate
Traditional Namecopper(2+) ion sulfate
CAS Registry NumberNot Available
SMILES
[Cu++].[O-]S([O-])(=O)=O
InChI Identifier
InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
InChI KeyARUVKPQLZAKDPS-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 copper 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 IDHMDB0035377  
DrugBank IDDB06778  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014051  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18713  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCopper(II)_sulfate  
METLIN IDNot Available
PubChem Compound24462  
PDB IDNot Available
ChEBI ID23414  
Good Scents IDNot Available
References
General References