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Showing NP-Card for Calcium peroxide (NP0337473)

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Record Information
Version2.0
Created at2024-09-11 11:01:07 UTC
Updated at2024-09-11 11:01:07 UTC
NP-MRD IDNP0337473
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium peroxide
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337473 (Calcium peroxide)


  Mrv0541 02241217332D          

  3  1  0  0  0  0            999 V2000
   -0.3606   -0.6006    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.1999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3606    0.6006    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
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3D MOL for NP0337473 (Calcium peroxide)

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3D SDF for NP0337473 (Calcium peroxide)

  Mrv0541 02241217332D          

  3  1  0  0  0  0            999 V2000
   -0.3606   -0.6006    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.1999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3606    0.6006    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <DATABASE_ID>
NP0337473

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/Ca.O2/c;1-2/q+2;-2

> <INCHI_KEY>
LHJQIRIGXXHNLA-UHFFFAOYSA-N

> <FORMULA>
CaO2

> <MOLECULAR_WEIGHT>
72.077

> <EXACT_MASS>
71.952420399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
1.6723109476406521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium dioxidanediide

> <JCHEM_LOGP>
-0.447202414

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.397218846455527

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.520607090216412

> <JCHEM_PKA_STRONGEST_BASIC>
-4.189015938635916

> <JCHEM_POLAR_SURFACE_AREA>
46.12

> <JCHEM_REFRACTIVITY>
2.8858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium peroxide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337473 (Calcium peroxide)
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PDB for NP0337473 (Calcium peroxide)
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 Ca   UNK     0      -0.673  -1.121   0.000  0.00  0.00          Ca+2
HETATM    2  O   UNK     0      -0.673   0.373   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0       0.673   1.121   0.000  0.00  0.00           O-1
CONECT    2    3                                                            
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    2    0
END

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3D PDB for NP0337473 (Calcium peroxide)
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SMILES for NP0337473 (Calcium peroxide)
[Ca++].[O-][O-]
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INCHI for NP0337473 (Calcium peroxide)
InChI=1S/Ca.O2/c;1-2/q+2;-2
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View in JSmol
Synonyms
ValueSource
Calcium dioxideChEBI
CalciumperoxidChEBI
Cyc-cao2ChEBI
KalziumperoxidChEBI
Chemical FormulaCaO2
Average Mass72.0770 Da
Monoisotopic Mass71.95242 Da
IUPAC Namecalcium dioxidanediide
Traditional Namecalcium peroxide
CAS Registry NumberNot Available
SMILES
[Ca++].[O-][O-]
InChI Identifier
InChI=1S/Ca.O2/c;1-2/q+2;-2
InChI KeyLHJQIRIGXXHNLA-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 alkaline earth 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 an alkaline earth metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkaline earth metal organides  
Sub ClassAlkaline earth metal oxides  
Direct ParentAlkaline earth metal oxides  
Alternative Parents
Substituents
  • Alkaline earth metal oxide
    • 

  • Inorganic calcium 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-0.45ChemAxon
pKa (Strongest Acidic)11.52ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.12 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity2.89 m³·mol⁻¹ChemAxon
Polarizability1.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020342  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18566  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium peroxide  
METLIN IDNot Available
PubChem Compound14779  
PDB IDNot Available
ChEBI ID48233  
Good Scents IDNot Available
References
General ReferencesNot Available