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Showing NP-Card for 2,3,6-tribromo-4,5-dihydroxybenzaldehyde (NP0206635)

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Record Information
Version2.0
Created at2022-09-05 02:57:24 UTC
Updated at2022-09-05 02:57:24 UTC
NP-MRD IDNP0206635
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3,6-tribromo-4,5-dihydroxybenzaldehyde
DescriptionCHEMBL374606 belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 2,3,6-tribromo-4,5-dihydroxybenzaldehyde is found in Symphyocladia latiuscula. CHEMBL374606 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0206635 (2,3,6-tribromo-4,5-dihydroxybenzaldehyde)


  Mrv1533004241502142D          

 13 13  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for NP0206635 (2,3,6-tribromo-4,5-dihydroxybenzaldehyde)

     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.4688   -0.7855    0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -0.6026   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -0.2273   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -1.1371   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -2.9944   -0.0720 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -0.7504    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -1.7422    0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.5833    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    1.0076    0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508    1.5289    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    3.3759    0.0724 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    1.1046   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    2.4194   -0.1932 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.7254   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -1.5110    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053    0.4561    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  6  2  0
  6  7  1  0
  6  4  1  0
  4  5  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  3 12  1  0
 12 13  1  0
 12 10  2  0
 10 11  1  0
 10  8  1  0
  9 16  1  0
  7 15  1  0
  2 14  1  0
M  END
Download

3D SDF for NP0206635 (2,3,6-tribromo-4,5-dihydroxybenzaldehyde)


  Mrv1533004241502142D          

 13 13  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206635

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H3Br3O3/c8-3-2(1-11)4(9)6(12)7(13)5(3)10/h1,12-13H

> <INCHI_KEY>
KZJVMYOEIYAKSP-UHFFFAOYSA-N

> <FORMULA>
C7H3Br3O3

> <MOLECULAR_WEIGHT>
374.81

> <EXACT_MASS>
371.763233

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
22.617924687806166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,6-tribromo-4,5-dihydroxybenzaldehyde

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.384875393333333

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.466054082758564

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.016316271503036

> <JCHEM_PKA_STRONGEST_BASIC>
-7.308281990956321

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
59.4722

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,6-tribromo-4,5-dihydroxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0206635 (2,3,6-tribromo-4,5-dihydroxybenzaldehyde)

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PDB for NP0206635 (2,3,6-tribromo-4,5-dihydroxybenzaldehyde)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         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  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11 Br   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Br+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    2   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0206635 (2,3,6-tribromo-4,5-dihydroxybenzaldehyde)
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SMILES for NP0206635 (2,3,6-tribromo-4,5-dihydroxybenzaldehyde)
OC1=C(O)C(Br)=C(C=O)C(Br)=C1Br
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INCHI for NP0206635 (2,3,6-tribromo-4,5-dihydroxybenzaldehyde)
InChI=1S/C7H3Br3O3/c8-3-2(1-11)4(9)6(12)7(13)5(3)10/h1,12-13H
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H3Br3O3
Average Mass374.8100 Da
Monoisotopic Mass371.76323 Da
IUPAC Name2,3,6-tribromo-4,5-dihydroxybenzaldehyde
Traditional Name2,3,6-tribromo-4,5-dihydroxybenzaldehyde
CAS Registry NumberNot Available
SMILES
OC1=C(O)C(Br)=C(C=O)C(Br)=C1Br
InChI Identifier
InChI=1S/C7H3Br3O3/c8-3-2(1-11)4(9)6(12)7(13)5(3)10/h1,12-13H
InChI KeyKZJVMYOEIYAKSP-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 NMR1H NMR Spectrum (1D, 100 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 NMR1H NMR Spectrum (1D, 1000 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 NMR1H NMR Spectrum (1D, 200 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 NMR1H NMR Spectrum (1D, 300 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 NMR1H NMR Spectrum (1D, 400 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 NMR1H NMR Spectrum (1D, 500 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 NMR1H NMR Spectrum (1D, 600 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 NMR1H NMR Spectrum (1D, 700 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 NMR1H NMR Spectrum (1D, 800 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
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Symphyocladia latiusculaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentHydroxybenzaldehydes  
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
    • 

  • Benzoyl
    • 

  • Catechol
    • 

  • 4-halophenol
    • 

  • 3-halophenol
    • 

  • 2-halophenol
    • 

  • 4-bromophenol
    • 

  • 3-bromophenol
    • 

  • 2-bromophenol
    • 

  • Bromobenzene
    • 

  • Halobenzene
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Aryl bromide
    • 

  • Monocyclic benzene moiety
    • 

  • Aryl halide
    • 

  • Vinylogous halide
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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
logP3.68ALOGPS
logP3.38ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)5.02ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity59.47 m³·mol⁻¹ChemAxon
Polarizability22.62 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21778116  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]