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Showing NP-Card for Zinc oxide (NP0337652)

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Record Information
Version2.0
Created at2024-09-11 11:47:07 UTC
Updated at2024-09-11 11:47:07 UTC
NP-MRD IDNP0337652
Secondary Accession NumbersNone
Natural Product Identification
Common NameZinc oxide
DescriptionZinc oxide belongs to the class of inorganic compounds known as transition metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a transition metal. Zinc oxide is an extremely weak basic (essentially neutral) compound (based on its pKa). Zinc oxide is an odorless tasting compound. Outside of the human body,. A filter consisting of charcoal impregnated with zinc oxide and iron oxide removes significant amounts of HCN and H2S from tobacco smoke without affecting its flavor. It is the broadest spectrum UVA and UVB absorber that is approved for use as a sunscreen by the FDA, and is completely photostable. The high heat capacity and heat conductivity, low thermal expansion and high melting temperature of ZnO are beneficial for ceramics. ; Zinc oxide is an amphoteric oxide. ; ZnO is a relatively soft material with approximate hardness of 4.5 On the Mohs scale. It is also used in coatings for paper. ; Zinc white is used as a pigment in paints and is more opaque than lithopone, but less opaque than titanium dioxide.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337652 (Zinc oxide)


  Mrv0541 02241218092D          

  2  0  0  0  0  0            999 V2000
  -98.4898    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   98.4898    0.0000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
M  CHG  2   1   2   2  -2
M  END
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3D MOL for NP0337652 (Zinc oxide)

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3D SDF for NP0337652 (Zinc oxide)

  Mrv0541 02241218092D          

  2  0  0  0  0  0            999 V2000
  -98.4898    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   98.4898    0.0000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
M  CHG  2   1   2   2  -2
M  END
> <DATABASE_ID>
NP0337652

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/O.Zn/q-2;+2

> <INCHI_KEY>
RNWHGQJWIACOKP-UHFFFAOYSA-N

> <FORMULA>
OZn

> <MOLECULAR_WEIGHT>
81.408

> <EXACT_MASS>
79.9240612

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion oxidandiide

> <JCHEM_LOGP>
0.156

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.7

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7999999999999998

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion oxidandiide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337652 (Zinc oxide)
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PDB for NP0337652 (Zinc oxide)
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 Zn   UNK     0    -183.848   0.000   0.000  0.00  0.00          Zn+2
HETATM    2  O   UNK     0     183.848   0.000   0.000  0.00  0.00           O-2
MASTER        0    0    0    0    0    0    0    0    2    0    0    0
END

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3D PDB for NP0337652 (Zinc oxide)
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SMILES for NP0337652 (Zinc oxide)
[O--].[Zn++]
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INCHI for NP0337652 (Zinc oxide)
InChI=1S/O.Zn/q-2;+2
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SynonymsNot Available
Chemical FormulaOZn
Average Mass81.4080 Da
Monoisotopic Mass79.92406 Da
IUPAC Namezinc(2+) ion oxidandiide
Traditional Namezinc(2+) ion oxidandiide
CAS Registry NumberNot Available
SMILES
[O--].[Zn++]
InChI Identifier
InChI=1S/O.Zn/q-2;+2
InChI KeyRNWHGQJWIACOKP-UHFFFAOYSA-N
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 oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a transition metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassTransition metal organides  
Sub ClassTransition metal oxides  
Direct ParentTransition metal oxides  
Alternative Parents
Substituents
  • Transition metal oxide
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
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
logP0.16ChemAxon
pKa (Strongest Acidic)15.7ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034908  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013489  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC12570  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkZinc oxide  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available