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Showing NP-Card for Zinc sulfate (NP0333962)

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Record Information
Version2.0
Created at2024-09-09 21:27:01 UTC
Updated at2024-09-09 21:27:01 UTC
NP-MRD IDNP0333962
Secondary Accession NumbersNone
Natural Product Identification
Common NameZinc sulfate
DescriptionIt is used as a malting/fermenting aid and as a nutrient supplement Zinc sulfate (ZnSO4) is a colorless crystalline, water-soluble chemical compound. The hydrated form, ZnSO4·7H2O, the mineral goslarite, was historically known as "white vitriol" and can be prepared by reacting zinc with aqueous sulfuric acid. It may also be prepared by adding solid zinc to a copper(II) sulfate solution.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333962 (Zinc sulfate)


  Mrv0541 09051417042D          

  6  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  3   1  -1   2  -1   6   2
M  END
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3D MOL for NP0333962 (Zinc sulfate)

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3D SDF for NP0333962 (Zinc sulfate)

  Mrv0541 09051417042D          

  6  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  3   1  -1   2  -1   6   2
M  END
> <DATABASE_ID>
NP0333962

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
NWONKYPBYAMBJT-UHFFFAOYSA-L

> <FORMULA>
O4SZn

> <MOLECULAR_WEIGHT>
161.472

> <EXACT_MASS>
159.880875756

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805278247285028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(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>
zinc(2+) ion sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333962 (Zinc sulfate)
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PDB for NP0333962 (Zinc sulfate)
HEADER    PROTEIN                                 05-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-14         0                                  
HETATM    1  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.540  -0.000   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       0.000  -0.000   0.000  0.00  0.00           S+0
HETATM    6 Zn   UNK     0       5.940   0.000   0.000  0.00  0.00          Zn+2
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    1    2    3    4                                             
MASTER        0    0    0    0    0    0    0    0    6    0    8    0
END

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3D PDB for NP0333962 (Zinc sulfate)
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SMILES for NP0333962 (Zinc sulfate)
[Zn++].[O-]S([O-])(=O)=O
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INCHI for NP0333962 (Zinc sulfate)
InChI=1S/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2
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Synonyms
ValueSource
Zinc sulfate (1:1)ChEBI
Zinc sulfate anhydrousChEBI
Zinc sulphateChEBI
Zinc(II) sulfateChEBI
Zinc(2+) sulfateChEBI
ZnSO4ChEBI
Zinc sulfuric acid (1:1)Generator
Zinc sulphate (1:1)Generator
Zinc sulphuric acid (1:1)Generator
Zinc sulfuric acid anhydrousGenerator
Zinc sulphate anhydrousGenerator
Zinc sulphuric acid anhydrousGenerator
Zinc sulfuric acidGenerator
Zinc sulphuric acidGenerator
Zinc(II) sulfuric acidGenerator
Zinc(II) sulphateGenerator
Zinc(II) sulphuric acidGenerator
Zinc(2+) sulfuric acidGenerator
Zinc(2+) sulphateGenerator
Zinc(2+) sulphuric acidGenerator
Zinc sulfate, heptahydrateMeSH
ZincteralMeSH
Sulfate, zincMeSH
Chemical FormulaO4SZn
Average Mass161.4720 Da
Monoisotopic Mass159.88088 Da
IUPAC Namezinc(2+) ion sulfate
Traditional Namezinc(2+) ion sulfate
CAS Registry NumberNot Available
SMILES
[Zn++].[O-]S([O-])(=O)=O
InChI Identifier
InChI=1S/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2
InChI KeyNWONKYPBYAMBJT-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 IDHMDB0034907  
DrugBank IDDB09322  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013488  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkZinc_Sulfate  
METLIN IDNot Available
PubChem Compound24424  
PDB IDNot Available
ChEBI ID35176  
Good Scents IDNot Available
References
General References
  1. Plonka PM, Handjiski B, Michalczyk D, Popik M, Paus R: Oral zinc sulphate causes murine hair hypopigmentation and is a potent inhibitor of eumelanogenesis in vivo. Br J Dermatol. 2006 Jul;155(1):39-49. doi: 10.1111/j.1365-2133.2006.07376.x. [PubMed:16792750  ] 
  2. Shih CJ, Chiou YL: Zinc sulfate inhibited inflammation of Der p2-induced airway smooth muscle cells by suppressing ERK1/2 and NF-kappaB phosphorylation. Inflammation. 2013 Jun;36(3):616-24. doi: 10.1007/s10753-012-9583-x. [PubMed:23264166  ] 
  3. Olivares M, Pizarro F, Lopez de Romana D: Effect of zinc sulfate fortificant on iron absorption from low extraction wheat flour co-fortified with ferrous sulfate. Biol Trace Elem Res. 2013 Mar;151(3):471-5. doi: 10.1007/s12011-012-9582-7. Epub  2012 Dec 29. [PubMed:23271682  ] 
  4. Rawi SM, Seif Al Nassr FM: Zinc sulphate and vitamin E alleviate reproductive toxicity caused by aluminium sulphate in male albino rats. Toxicol Ind Health. 2015 Mar;31(3):221-34. doi: 10.1177/0748233712469650. Epub  2013 Jan 2. [PubMed:23282999  ]