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Showing NP-Card for 3,6-dibromo-4-(hydroxymethyl)benzene-1,2-diol (NP0329328)

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Record Information
Version2.0
Created at2022-09-12 13:37:05 UTC
Updated at2022-09-12 13:37:05 UTC
NP-MRD IDNP0329328
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,6-dibromo-4-(hydroxymethyl)benzene-1,2-diol
DescriptionCHEMBL462976 belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3,6-dibromo-4-(hydroxymethyl)benzene-1,2-diol is found in Vertebrata lanosa. Based on a literature review very few articles have been published on CHEMBL462976.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0329328 (3,6-dibromo-4-(hydroxymethyl)benzene-1,2-diol)


  Mrv1652309122215372D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    0.8250    0.0000 C   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 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 O   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  1  0  0  0  0
  3  4  2  0  0  0  0
  4  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
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0329328 (3,6-dibromo-4-(hydroxymethyl)benzene-1,2-diol)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.0467    0.9360    0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -0.3019    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -0.1127    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    1.1528    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.3520   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    3.1228   -0.1942 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    0.2376   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    0.3768   -0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -1.0359    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -2.1935   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -1.2298    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -2.9655    0.2334 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    1.1570   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619   -0.9709   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -0.8226    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230    2.0283    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    1.3022   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191   -2.0327   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  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  3  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  8 17  1  0
 10 18  1  0
M  END
Download

3D SDF for NP0329328 (3,6-dibromo-4-(hydroxymethyl)benzene-1,2-diol)


  Mrv1652309122215372D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    0.8250    0.0000 C   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 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 O   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  1  0  0  0  0
  3  4  2  0  0  0  0
  4  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
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC(Br)=C(O)C(O)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C7H6Br2O3/c8-4-1-3(2-10)5(9)7(12)6(4)11/h1,10-12H,2H2

> <INCHI_KEY>
NLXXHGMMQNEDKJ-UHFFFAOYSA-N

> <FORMULA>
C7H6Br2O3

> <MOLECULAR_WEIGHT>
297.93

> <EXACT_MASS>
295.86837

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
20.31082279377799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dibromo-4-(hydroxymethyl)benzene-1,2-diol

> <JCHEM_LOGP>
2.1362706559999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.67928853670097

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.279658230510196

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9470254513951284

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
52.081300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dibromo-4-(hydroxymethyl)benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0329328 (3,6-dibromo-4-(hydroxymethyl)benzene-1,2-diol)

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PDB for NP0329328 (3,6-dibromo-4-(hydroxymethyl)benzene-1,2-diol)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+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  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+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                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    3   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 NP0329328 (3,6-dibromo-4-(hydroxymethyl)benzene-1,2-diol)
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SMILES for NP0329328 (3,6-dibromo-4-(hydroxymethyl)benzene-1,2-diol)
OCC1=CC(Br)=C(O)C(O)=C1Br
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INCHI for NP0329328 (3,6-dibromo-4-(hydroxymethyl)benzene-1,2-diol)
InChI=1S/C7H6Br2O3/c8-4-1-3(2-10)5(9)7(12)6(4)11/h1,10-12H,2H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H6Br2O3
Average Mass297.9300 Da
Monoisotopic Mass295.86837 Da
IUPAC Name3,6-dibromo-4-(hydroxymethyl)benzene-1,2-diol
Traditional Name3,6-dibromo-4-(hydroxymethyl)benzene-1,2-diol
CAS Registry NumberNot Available
SMILES
OCC1=CC(Br)=C(O)C(O)=C1Br
InChI Identifier
InChI=1S/C7H6Br2O3/c8-4-1-3(2-10)5(9)7(12)6(4)11/h1,10-12H,2H2
InChI KeyNLXXHGMMQNEDKJ-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
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
  • Benzyl alcohol
    • 

  • Catechol
    • 

  • 3-halophenol
    • 

  • 2-halophenol
    • 

  • 3-bromophenol
    • 

  • 2-bromophenol
    • 

  • Halobenzene
    • 

  • Bromobenzene
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Aryl halide
    • 

  • Aryl bromide
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Aromatic alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen 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
logP2.14ChemAxon
pKa (Strongest Acidic)7.28ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.08 m³·mol⁻¹ChemAxon
Polarizability20.31 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 ID9544897  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11369980  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]