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Showing NP-Card for Calcium bromate (NP0336816)

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Record Information
Version2.0
Created at2024-09-11 07:56:33 UTC
Updated at2024-09-11 07:56:33 UTC
NP-MRD IDNP0336816
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium bromate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336816 (Calcium bromate)


  Mrv0541 02241215162D          

  9  6  0  0  0  0            999 V2000
   -1.7050    0.6187    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.7700   -0.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -0.9213    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -0.5087    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1650    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.3337    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    1.7463    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  3   1   2   5  -1   9  -1
M  END
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3D MOL for NP0336816 (Calcium bromate)

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3D SDF for NP0336816 (Calcium bromate)

  Mrv0541 02241215162D          

  9  6  0  0  0  0            999 V2000
   -1.7050    0.6187    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.7700   -0.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -0.9213    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -0.5087    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1650    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.3337    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    1.7463    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  3   1   2   5  -1   9  -1
M  END
> <DATABASE_ID>
NP0336816

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Ca++].[O-][Br](=O)=O.[O-][Br](=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2BrHO3.Ca/c2*2-1(3)4;/h2*(H,2,3,4);/q;;+2/p-2

> <INCHI_KEY>
GROPHIUSZODNGU-UHFFFAOYSA-L

> <FORMULA>
Br2CaO6

> <MOLECULAR_WEIGHT>
295.882

> <EXACT_MASS>
293.768754181

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.753740264052537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium dibromate

> <JCHEM_LOGP>
0.19101495400000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-29.82074684950307

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
13.0639

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium dibromate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336816 (Calcium bromate)
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PDB for NP0336816 (Calcium bromate)
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      -3.183   1.155   0.000  0.00  0.00          Ca+2
HETATM    2  O   UNK     0      -1.437  -1.720   0.000  0.00  0.00           O+0
HETATM    3 Br   UNK     0       0.103  -1.720   0.000  0.00  0.00          Br+0
HETATM    4  O   UNK     0       0.103  -3.260   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.437  -0.950   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       0.308   2.490   0.000  0.00  0.00           O+0
HETATM    7 Br   UNK     0       1.848   2.490   0.000  0.00  0.00          Br+0
HETATM    8  O   UNK     0       1.848   0.950   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.183   3.260   0.000  0.00  0.00           O-1
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    7                                                            
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   12    0
END

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3D PDB for NP0336816 (Calcium bromate)
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SMILES for NP0336816 (Calcium bromate)
[Ca++].[O-][Br](=O)=O.[O-][Br](=O)=O
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INCHI for NP0336816 (Calcium bromate)
InChI=1S/2BrHO3.Ca/c2*2-1(3)4;/h2*(H,2,3,4);/q;;+2/p-2
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Synonyms
ValueSource
Calcium bromic acidGenerator
Chemical FormulaBr2CaO6
Average Mass295.8820 Da
Monoisotopic Mass293.76875 Da
IUPAC Namecalcium dibromate
Traditional Namecalcium dibromate
CAS Registry NumberNot Available
SMILES
[Ca++].[O-][Br](=O)=O.[O-][Br](=O)=O
InChI Identifier
InChI=1S/2BrHO3.Ca/c2*2-1(3)4;/h2*(H,2,3,4);/q;;+2/p-2
InChI KeyGROPHIUSZODNGU-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 alkaline earth metal bromates. These are inorganic compounds in which the largest oxoanion is bromate, and in which the heaviest atom not in an oxoanion is a lanthanide.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkaline earth metal oxoanionic compounds  
Sub ClassAlkaline earth metal bromates  
Direct ParentAlkaline earth metal bromates  
Alternative Parents
Substituents
  • Alkaline earth metal bromate
    • 

  • Inorganic calcium salt
    • 

  • 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
logP0.19ChemAxon
pKa (Strongest Acidic)-30ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.06 m³·mol⁻¹ChemAxon
Polarizability5.75 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 IDFDB016949  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium bromate  
METLIN IDNot Available
PubChem Compound61478  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available