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Showing NP-Card for tetrabromocatechol (NP0191567)

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Record Information
Version2.0
Created at2022-09-04 08:34:38 UTC
Updated at2022-09-04 08:34:38 UTC
NP-MRD IDNP0191567
Secondary Accession NumbersNone
Natural Product Identification
Common Nametetrabromocatechol
DescriptionTETRABROMOCATECHOL belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. tetrabromocatechol is found in Vertebrata lanosa. Based on a literature review very few articles have been published on TETRABROMOCATECHOL.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0191567 (tetrabromocatechol)


  Mrv1652309042210342D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0191567 (tetrabromocatechol)

     RDKit          3D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.9939   -1.3331   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -0.5956   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    0.7818   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    1.4726   -0.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    1.4974   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258    3.4178   -0.1125 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.8053    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    1.8307    0.0828 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -0.5719    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -1.4937    0.2108 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -1.2932    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -3.2095    0.1381 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -2.3360   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747    1.0276   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  4 14  1  0
M  END
Download

3D SDF for NP0191567 (tetrabromocatechol)


  Mrv1652309042210342D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=C(O)C(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C6H2Br4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H

> <INCHI_KEY>
OAUWOBSDSJNJQP-UHFFFAOYSA-N

> <FORMULA>
C6H2Br4O2

> <MOLECULAR_WEIGHT>
425.696

> <EXACT_MASS>
421.678831

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
23.747794008968462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrabromobenzene-1,2-diol

> <JCHEM_LOGP>
4.441125673999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.620221831889994

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.263576762775532

> <JCHEM_PKA_STRONGEST_BASIC>
-7.985644998011712

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
60.511

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
pyrocatechol, tetrabromo-

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0191567 (tetrabromocatechol)

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PDB for NP0191567 (tetrabromocatechol)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6 Br   UNK     0       4.001  -0.770   0.000  0.00  0.00          Br+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0       1.334  -2.310   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    2   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0191567 (tetrabromocatechol)
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SMILES for NP0191567 (tetrabromocatechol)
OC1=C(O)C(Br)=C(Br)C(Br)=C1Br
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INCHI for NP0191567 (tetrabromocatechol)
InChI=1S/C6H2Br4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H2Br4O2
Average Mass425.6960 Da
Monoisotopic Mass421.67883 Da
IUPAC Nametetrabromobenzene-1,2-diol
Traditional Namepyrocatechol, tetrabromo-
CAS Registry NumberNot Available
SMILES
OC1=C(O)C(Br)=C(Br)C(Br)=C1Br
InChI Identifier
InChI=1S/C6H2Br4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
InChI KeyOAUWOBSDSJNJQP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Polysiphonia lanosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassBenzenediols  
Direct ParentCatechols  
Alternative Parents
Substituents
  • Catechol
    • 

  • 4-halophenol
    • 

  • 4-bromophenol
    • 

  • 3-halophenol
    • 

  • 2-halophenol
    • 

  • 3-bromophenol
    • 

  • 2-bromophenol
    • 

  • Bromobenzene
    • 

  • Halobenzene
    • 

  • Aryl bromide
    • 

  • Monocyclic benzene moiety
    • 

  • Aryl halide
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
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
logP4.44ChemAxon
pKa (Strongest Acidic)6.26ChemAxon
pKa (Strongest Basic)-8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.51 m³·mol⁻¹ChemAxon
Polarizability23.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID55075  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61127  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]