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Showing NP-Card for Zinc sulfate heptahydrate (NP0334839)

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Record Information
Version2.0
Created at2024-09-10 22:43:01 UTC
Updated at2024-09-10 22:43:01 UTC
NP-MRD IDNP0334839
Secondary Accession NumbersNone
Natural Product Identification
Common NameZinc sulfate heptahydrate
DescriptionZinc sulfate heptahydrate, also known as zinc sulphate or znso4.7H2O, 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. A hydrate that is the heptahydrate form of zinc sulfate. Zinc sulfate heptahydrate is a drug. Zinc sulfate heptahydrate is an extremely strong acidic compound (based on its pKa). Zinc sulfate heptahydrate is a potentially toxic compound.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334839 (Zinc sulfate heptahydrate)


  Mrv0541 02241205492D          

 13  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.1250    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    5.1857   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1857   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0107   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
M  CHG  3   8   2   9  -1  11  -1
M  END
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3D MOL for NP0334839 (Zinc sulfate heptahydrate)

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3D SDF for NP0334839 (Zinc sulfate heptahydrate)

  Mrv0541 02241205492D          

 13  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.1250    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    5.1857   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1857   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0107   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
M  CHG  3   8   2   9  -1  11  -1
M  END
> <DATABASE_ID>
NP0334839

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2

> <INCHI_KEY>
RZLVQBNCHSJZPX-UHFFFAOYSA-L

> <FORMULA>
H14O11SZn

> <MOLECULAR_WEIGHT>
287.579

> <EXACT_MASS>
285.954828558

> <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>
zinc(2+) ion heptahydrate sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <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>
zinc(2+) ion heptahydrate sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334839 (Zinc sulfate heptahydrate)
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PDB for NP0334839 (Zinc sulfate heptahydrate)
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       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.180   0.000   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.360   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.180  -3.080   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.360  -3.080   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    8 Zn   UNK     0       4.400  -7.700   0.000  0.00  0.00          Zn+2
HETATM    9  O   UNK     0       9.680  -9.240   0.000  0.00  0.00           O-1
HETATM   10  S   UNK     0       9.680  -7.700   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       9.680  -6.160   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0      11.220  -7.700   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.140  -7.700   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 NP0334839 (Zinc sulfate heptahydrate)
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SMILES for NP0334839 (Zinc sulfate heptahydrate)
O.O.O.O.O.O.O.[Zn++].[O-]S([O-])(=O)=O
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INCHI for NP0334839 (Zinc sulfate heptahydrate)
InChI=1S/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2
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Synonyms
ValueSource
Zinc sulfateChEBI
Zinc sulfate (1:1) heptahydrateChEBI
Zinc sulfate heptahydrate (1:1:7)ChEBI
ZnSO4.7H2OChEBI
Ophthazinc TKegg
Zinc sulfuric acidGenerator
Zinc sulphateGenerator
Zinc sulphuric acidGenerator
Zinc sulfuric acid (1:1) heptahydric acidGenerator
Zinc sulphate (1:1) heptahydrateGenerator
Zinc sulphuric acid (1:1) heptahydric acidGenerator
Zinc sulfuric acid heptahydric acid (1:1:7)Generator
Zinc sulphate heptahydrate (1:1:7)Generator
Zinc sulphuric acid heptahydric acid (1:1:7)Generator
Zinc sulfuric acid heptahydric acidGenerator
Zinc sulphate heptahydrateGenerator
Zinc sulphuric acid heptahydric acidGenerator
Chemical FormulaH14O11SZn
Average Mass287.5790 Da
Monoisotopic Mass285.95483 Da
IUPAC Namezinc(2+) ion heptahydrate sulfate
Traditional Namezinc(2+) ion heptahydrate sulfate
CAS Registry NumberNot Available
SMILES
O.O.O.O.O.O.O.[Zn++].[O-]S([O-])(=O)=O
InChI Identifier
InChI=1S/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2
InChI KeyRZLVQBNCHSJZPX-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 IDHMDB0036980  
DrugBank IDDBSALT001306  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015952  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkZinc_Sulfate  
METLIN IDNot Available
PubChem Compound62640  
PDB IDNot Available
ChEBI ID32312  
Good Scents IDNot Available
References
General ReferencesNot Available