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Showing NP-Card for Zinc chloride (NP0333959)

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Record Information
Version2.0
Created at2024-09-09 21:26:19 UTC
Updated at2024-09-09 21:26:19 UTC
NP-MRD IDNP0333959
Secondary Accession NumbersNone
Natural Product Identification
Common NameZinc chloride
DescriptionNutrient supplement A number of salts containing the tetrachlorozincate anion, ZnCl2?4, Are known. "Caulton's reagent," V2Cl3(thf)6Zn2Cl6 is an example of a salt containing Zn2Cl2?6. The compound Cs3ZnCl5 contains tetrahedral ZnCl2?4 And Cl? Anions. No compounds containing the ZnCl4?6 Ion have been characterized.; Four crystalline forms, (polymorphs) , of ZnCl2 are known, and in each case the Zn2+ ions are trigonal planar coordinated to four chloride ions. The pure anhydrous orthorhombic form rapidly changes to one of the other forms on exposure to the atmosphere and a possible explanation is that the presence of OH? Facilitates the rearrangement. Rapid cooling of molten ZnCl2 gives a glass, that is, a rigid amorphous solid and this ability has been related to the structure in the melt.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333959 (Zinc chloride)


  Mrv0541 09051417042D          

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.0018    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  3   1  -1   2  -1   3   2
M  END
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3D MOL for NP0333959 (Zinc chloride)

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3D SDF for NP0333959 (Zinc chloride)

  Mrv0541 09051417042D          

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.0018    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  3   1  -1   2  -1   3   2
M  END
> <DATABASE_ID>
NP0333959

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Cl-].[Cl-].[Zn++]

> <INCHI_IDENTIFIER>
InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2

> <INCHI_KEY>
JIAARYAFYJHUJI-UHFFFAOYSA-L

> <FORMULA>
Cl2Zn

> <MOLECULAR_WEIGHT>
136.315

> <EXACT_MASS>
133.866851992

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.3881688999999993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion dichloride

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.6123387216666667

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.000000000000001

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
5.6156

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion dichloride

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333959 (Zinc chloride)
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PDB for NP0333959 (Zinc chloride)
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 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl-1
HETATM    2 Cl   UNK     0       1.870   0.000   0.000  0.00  0.00          Cl-1
HETATM    3 Zn   UNK     0       0.000  -3.080   0.000  0.00  0.00          Zn+2
MASTER        0    0    0    0    0    0    0    0    3    0    0    0
END

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3D PDB for NP0333959 (Zinc chloride)
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SMILES for NP0333959 (Zinc chloride)
[Cl-].[Cl-].[Zn++]
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INCHI for NP0333959 (Zinc chloride)
InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2
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View in JSmol
Synonyms
ValueSource
Butter OF zincChEBI
Chlorure de zincChEBI
DichlorozincChEBI
Zinc chloride, anhydrousChEBI
ZinkchloridChEBI
ZNCL2ChEBI
HexiteMeSH
Zinc chloride, (65)ZN-labeledMeSH
Chemical FormulaCl2Zn
Average Mass136.3150 Da
Monoisotopic Mass133.86685 Da
IUPAC Namezinc(2+) ion dichloride
Traditional Namezinc(2+) ion dichloride
CAS Registry NumberNot Available
SMILES
[Cl-].[Cl-].[Zn++]
InChI Identifier
InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2
InChI KeyJIAARYAFYJHUJI-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 chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a transition metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassTransition metal salts  
Sub ClassTransition metal chlorides  
Direct ParentTransition metal chlorides  
Alternative Parents
Substituents
  • Transition metal chloride
    • 

  • Inorganic chloride salt
    • 

  • 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
logP0.91ALOGPS
logP0.61ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity5.62 m³·mol⁻¹ChemAxon
Polarizability2.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034904  
DrugBank IDDBSALT001307  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013485  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkZinc_Chloride  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID49976  
Good Scents IDNot Available
References
General References
  1. Karube H, Inamura H, Matsuoka M: Zinc chloride exposure increases heme oxygenase-1 expression in MDPC-23 odontoblast-like cells. Arch Oral Biol. 2013 Apr;58(4):355-61. doi: 10.1016/j.archoralbio.2012.09.002.  Epub 2012 Sep 26. [PubMed:23021350  ] 
  2. Kang KE, Park DH, Jeong GT: Effects of inorganic salts on pretreatment of Miscanthus straw. Bioresour Technol. 2013 Mar;132:160-5. doi: 10.1016/j.biortech.2013.01.012. Epub  2013 Jan 17. [PubMed:23399499  ] 
  3. Chiang HL, Lin KH, Chiu HH: Emission factor of exhaust gas constituents during the pyrolysis of zinc chloride immersed biosolid. Environ Sci Pollut Res Int. 2013 Aug;20(8):5781-9. doi:  10.1007/s11356-013-1602-4. Epub 2013 Mar 8. [PubMed:23471775  ] 
  4. Li XB, Wang XW, Shen Q, Zheng J, Liu WH, Zhao H, Yang F, Yang HQ: Controllable low-temperature chemical vapor deposition growth and morphology dependent field emission property of SnO2 nanocone arrays with different morphologies. ACS Appl Mater Interfaces. 2013 Apr 24;5(8):3033-41. doi: 10.1021/am303012u. Epub  2013 Apr 5. [PubMed:23514640  ] 
  5. Zeng X, Pramana SS, Batabyal SK, Mhaisalkar SG, Chen X, Jinesh KB: Low temperature synthesis of wurtzite zinc sulfide (ZnS) thin films by chemical spray pyrolysis. Phys Chem Chem Phys. 2013 May 14;15(18):6763-8. doi: 10.1039/c3cp43470b. Epub  2013 Apr 2. [PubMed:23546181  ] 
  6. Koura A, Ohmura S, Shimojo F: Dynamic asymmetry of self-diffusion in liquid ZnCl2 under pressure: an ab initio molecular-dynamics study. J Chem Phys. 2013 Apr 7;138(13):134504. doi: 10.1063/1.4798376. [PubMed:23574241  ] 
  7. Heggelund LR, Diez-Ortiz M, Lofts S, Lahive E, Jurkschat K, Wojnarowicz J, Cedergreen N, Spurgeon D, Svendsen C: Soil pH effects on the comparative toxicity of dissolved zinc, non-nano and nano ZnO to the earthworm Eisenia fetida. Nanotoxicology. 2014 Aug;8(5):559-72. doi: 10.3109/17435390.2013.809808. Epub  2013 Jun 20. [PubMed:23739012  ] 
  8. Waalewijn-Kool PL, Ortiz MD, Lofts S, van Gestel CA: The effect of pH on the toxicity of zinc oxide nanoparticles to Folsomia candida in amended field soil. Environ Toxicol Chem. 2013 Oct;32(10):2349-55. doi: 10.1002/etc.2302. Epub 2013  Aug 27. [PubMed:23761032  ] 
  9. Rajbhandari R, Shrestha LK, Pokharel BP, Pradhananga RR: Development of nanoporous structure in carbons by chemical activation with zinc chloride. J Nanosci Nanotechnol. 2013 Apr;13(4):2613-23. doi: 10.1166/jnn.2013.7373. [PubMed:23763136  ]