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Showing NP-Card for p-cresol, 2,6-dibromo- (NP0246862)

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Record Information
Version2.0
Created at2022-09-07 08:27:44 UTC
Updated at2022-09-07 08:27:45 UTC
NP-MRD IDNP0246862
Secondary Accession NumbersNone
Natural Product Identification
Common Namep-cresol, 2,6-dibromo-
Description2,6-Dibromo-4-methylphenol belongs to the class of organic compounds known as para cresols. Para cresols are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4. p-cresol, 2,6-dibromo- is found in Lanice conchilega. 2,6-Dibromo-4-methylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0246862 (p-cresol, 2,6-dibromo-)


  Mrv1533004191514272D          

 10 10  0  0  0  0            999 V2000
    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 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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
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3D MOL for NP0246862 (p-cresol, 2,6-dibromo-)

     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.5280   -0.0750   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -0.0059   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    1.2182   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    1.2769   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689    2.9623   -0.2140 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    0.1260    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470    0.2094    0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -1.0700    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -2.6399    0.4463 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.1598    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -1.1076    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    0.3191   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    0.6318    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    2.0966   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -0.6437    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -2.1383    0.1890 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
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  7 15  1  0
 10 16  1  0
M  END
Download

3D SDF for NP0246862 (p-cresol, 2,6-dibromo-)


  Mrv1533004191514272D          

 10 10  0  0  0  0            999 V2000
    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 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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246862

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6Br2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3

> <INCHI_KEY>
FIGPGTJKHFAYRK-UHFFFAOYSA-N

> <FORMULA>
C7H6Br2O

> <MOLECULAR_WEIGHT>
265.932

> <EXACT_MASS>
263.878541

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
18.589853061944734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dibromo-4-methylphenol

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.7206071343333327

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.155878583542001

> <JCHEM_PKA_STRONGEST_BASIC>
-7.354505868487149

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.3257

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-cresol, 2,6-dibromo-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0246862 (p-cresol, 2,6-dibromo-)

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PDB for NP0246862 (p-cresol, 2,6-dibromo-)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+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  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0       4.001  -0.770   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9 Br   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Br+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    2                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0246862 (p-cresol, 2,6-dibromo-)
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SMILES for NP0246862 (p-cresol, 2,6-dibromo-)
CC1=CC(Br)=C(O)C(Br)=C1
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INCHI for NP0246862 (p-cresol, 2,6-dibromo-)
InChI=1S/C7H6Br2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H6Br2O
Average Mass265.9320 Da
Monoisotopic Mass263.87854 Da
IUPAC Name2,6-dibromo-4-methylphenol
Traditional Namep-cresol, 2,6-dibromo-
CAS Registry NumberNot Available
SMILES
CC1=CC(Br)=C(O)C(Br)=C1
InChI Identifier
InChI=1S/C7H6Br2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3
InChI KeyFIGPGTJKHFAYRK-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
Lanice conchilegaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as para cresols. Para cresols are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassCresols  
Direct ParentPara cresols  
Alternative Parents
Substituents
  • P-cresol
    • 

  • 2-bromophenol
    • 

  • 2-halophenol
    • 

  • Toluene
    • 

  • Halobenzene
    • 

  • Bromobenzene
    • 

  • Monocyclic benzene moiety
    • 

  • Aryl halide
    • 

  • Aryl bromide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen 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
logP3.73ALOGPS
logP3.72ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)7.16ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.33 m³·mol⁻¹ChemAxon
Polarizability18.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 Compound17078  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]