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Showing NP-Card for Potassium bromate(V) (KBrO3) (NP0334835)

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Record Information
Version2.0
Created at2024-09-10 22:42:01 UTC
Updated at2024-09-10 22:42:02 UTC
NP-MRD IDNP0334835
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium bromate(V) (KBrO3)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334835 (Potassium bromate(V) (KBrO3))


  Mrv0541 02241205372D          

  5  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.2411    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0334835 (Potassium bromate(V) (KBrO3))

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3D SDF for NP0334835 (Potassium bromate(V) (KBrO3))

  Mrv0541 02241205372D          

  5  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.2411    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0334835

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
OCATYIAKPYKMPG-UHFFFAOYSA-M

> <FORMULA>
BrKO3

> <MOLECULAR_WEIGHT>
167.001

> <EXACT_MASS>
165.866788374

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.753740264052536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium bromate

> <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>
57.199999999999996

> <JCHEM_REFRACTIVITY>
13.0639

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium bromate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334835 (Potassium bromate(V) (KBrO3))
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PDB for NP0334835 (Potassium bromate(V) (KBrO3))
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  K   UNK     0       0.000   0.000   0.000  0.00  0.00           K+1
HETATM    2  O   UNK     0       6.050   1.334   0.000  0.00  0.00           O-1
HETATM    3 Br   UNK     0       5.280   0.000   0.000  0.00  0.00          Br+0
HETATM    4  O   UNK     0       6.050  -1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.740   0.000   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

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3D PDB for NP0334835 (Potassium bromate(V) (KBrO3))
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SMILES for NP0334835 (Potassium bromate(V) (KBrO3))
[K+].[O-][Br](=O)=O
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INCHI for NP0334835 (Potassium bromate(V) (KBrO3))
InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1
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Synonyms
ValueSource
Bromic acid, potassium saltChEBI
e924ChEBI
Potassium trioxobromateChEBI
Bromate, potassium saltGenerator
Potassium trioxobromic acidGenerator
Potassium bromic acid(V) (kbro3)Generator
Potassium bromic acidGenerator
Chemical FormulaBrKO3
Average Mass167.0010 Da
Monoisotopic Mass165.86679 Da
IUPAC Namepotassium bromate
Traditional Namepotassium bromate
CAS Registry NumberNot Available
SMILES
[K+].[O-][Br](=O)=O
InChI Identifier
InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1
InChI KeyOCATYIAKPYKMPG-UHFFFAOYSA-M
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 alkali metal bromates. These are inorganic compounds in which the largest oxoanion is bromate, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkali metal oxoanionic compounds  
Sub ClassAlkali metal bromates  
Direct ParentAlkali metal bromates  
Alternative Parents
Substituents
  • Alkali metal bromate
    • 

  • 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
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 IDFDB015414  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC19295  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24444  
PDB IDNot Available
ChEBI ID38211  
Good Scents IDNot Available
References
General ReferencesNot Available