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Showing metabocard for 2,4-Dibromophenol (HMDB0032079)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:38 UTC
Update Date2022-03-07 02:53:14 UTC
HMDB IDHMDB0032079
Secondary Accession Numbers
  • HMDB32079
Metabolite Identification
Common Name2,4-Dibromophenol
Description2,4-Dibromophenol, also known as 2,4-DBP, belongs to the class of organic compounds known as p-bromophenols. These are bromophenols carrying a iodine at the C4 position of the benzene ring. 2,4-Dibromophenol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2,4-Dibromophenol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032079 (2,4-Dibromophenol)


  Mrv0541 05061306202D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.0000    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
    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 C   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 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
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0032079 (2,4-Dibromophenol)

HMDB0032079
     RDKit          3D
2,4-Dibromophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.4222   -0.8414   -0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.4386   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.3429   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -0.9745   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.3421    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    0.8864    0.0980 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    1.2551    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227    0.8747    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    2.1431    0.3936 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -0.1257    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -2.3892   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -1.6876   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    2.2985    0.3750 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
M  END
Download

3D SDF for HMDB0032079 (2,4-Dibromophenol)


  Mrv0541 05061306202D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.0000    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
    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 C   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 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
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032079

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(Br)C=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

> <INCHI_KEY>
FAXWFCTVSHEODL-UHFFFAOYSA-N

> <FORMULA>
C6H4Br2O

> <MOLECULAR_WEIGHT>
251.903

> <EXACT_MASS>
249.862890044

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.511469403288277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dibromophenol

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.2071857449999994

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.708298094982737

> <JCHEM_PKA_STRONGEST_BASIC>
-6.983608998510259

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
43.284499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dibromophenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032079 (2,4-Dibromophenol)

HMDB0032079
     RDKit          3D
2,4-Dibromophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.4222   -0.8414   -0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.4386   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.3429   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -0.9745   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.3421    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    0.8864    0.0980 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    1.2551    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227    0.8747    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    2.1431    0.3936 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -0.1257    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -2.3892   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -1.6876   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    2.2985    0.3750 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
M  END
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PDB for HMDB0032079 (2,4-Dibromophenol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0       1.334  -2.310   0.000  0.00  0.00          Br+0
HETATM    8 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    1    3    7                                                  
CONECT    5    3    6    8                                                  
CONECT    6    2    5    9                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0032079 (2,4-Dibromophenol)

COMPND    HMDB0032079
HETATM    1  O1  UNL     1      -2.422  -0.841  -0.106  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.088  -0.439  -0.058  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.057  -1.343  -0.226  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.270  -0.974  -0.183  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.620   0.342   0.034  1.00  0.00           C  
HETATM    6 BR1  UNL     1       3.456   0.886   0.098  1.00  0.00          BR  
HETATM    7  C5  UNL     1       0.603   1.255   0.203  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.723   0.875   0.158  1.00  0.00           C  
HETATM    9 BR2  UNL     1      -2.146   2.143   0.394  1.00  0.00          BR  
HETATM   10  H1  UNL     1      -3.126  -0.126   0.025  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.328  -2.389  -0.398  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.084  -1.688  -0.316  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.857   2.299   0.375  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3    3    8
CONECT    3    4   11
CONECT    4    5    5   12
CONECT    5    6    7
CONECT    7    8    8   13
CONECT    8    9
END
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SMILES for HMDB0032079 (2,4-Dibromophenol)

OC1=C(Br)C=C(Br)C=C1
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INCHI for HMDB0032079 (2,4-Dibromophenol)

InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-DBPChEBI
24-Dibromo-phenolHMDB
2,4-Dibromo-phenolHMDB
Chemical FormulaC6H4Br2O
Average Molecular Weight251.903
Monoisotopic Molecular Weight249.862890044
IUPAC Name2,4-dibromophenol
Traditional Name2,4-dibromophenol
CAS Registry Number615-58-7
SMILES
OC1=C(Br)C=C(Br)C=C1
InChI Identifier
InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
InChI KeyFAXWFCTVSHEODL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-bromophenols. These are bromophenols carrying a iodine at the C4 position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassHalophenols
Direct ParentP-bromophenols
Alternative Parents
Substituents
  • 4-bromophenol
  • 2-bromophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point40 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.9 mg/mL at 15 °CNot Available
LogP3.22Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.81 g/LALOGPS
logP3.47ALOGPS
logP3.21ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)7.71ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.28 m³·mol⁻¹ChemAxon
Polarizability16.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+129.79630932474
DeepCCS[M-H]-126.18730932474
DeepCCS[M-2H]-163.46830932474
DeepCCS[M+Na]+139.00630932474
AllCCS[M+H]+146.432859911
AllCCS[M+H-H2O]+142.332859911
AllCCS[M+NH4]+150.332859911
AllCCS[M+Na]+151.432859911
AllCCS[M-H]-134.332859911
AllCCS[M+Na-2H]-136.532859911
AllCCS[M+HCOO]-139.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-DibromophenolOC1=C(Br)C=C(Br)C=C12507.0Standard polar33892256
2,4-DibromophenolOC1=C(Br)C=C(Br)C=C11345.1Standard non polar33892256
2,4-DibromophenolOC1=C(Br)C=C(Br)C=C11357.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Dibromophenol,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(Br)C=C1Br1529.2Semi standard non polar33892256
2,4-Dibromophenol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(Br)C=C1Br1815.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dibromophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1390000000-2387ccd14d84354e8fa52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dibromophenol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9174000000-d750843ff59143e5d3812017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dibromophenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dibromophenol LC-ESI-QFT , negative-QTOFsplash10-0002-0090000000-b6a35a6269602c8946852017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dibromophenol 35V, Negative-QTOFsplash10-0002-0090000000-b6a35a6269602c8946852021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromophenol 10V, Positive-QTOFsplash10-0udi-0090000000-15b102377f74ea6b8e572016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromophenol 20V, Positive-QTOFsplash10-0udi-0090000000-44a8ef1f0b569226f01b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromophenol 40V, Positive-QTOFsplash10-0fk9-0090000000-a1cbe4ab17b39924d0a22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromophenol 10V, Negative-QTOFsplash10-0002-0090000000-434598694e6c5533c2b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromophenol 20V, Negative-QTOFsplash10-0002-0090000000-434598694e6c5533c2b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromophenol 40V, Negative-QTOFsplash10-0005-3590000000-9b202b2f63aa3af25c902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromophenol 10V, Negative-QTOFsplash10-0002-0090000000-fdc494f356f7025d0a422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromophenol 20V, Negative-QTOFsplash10-0002-0090000000-fdc494f356f7025d0a422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromophenol 40V, Negative-QTOFsplash10-004i-9230000000-8762bcd5b5a0ae96f4e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromophenol 10V, Positive-QTOFsplash10-0udi-0090000000-58ecc1a9d5962101ca102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromophenol 20V, Positive-QTOFsplash10-0udi-0090000000-58ecc1a9d5962101ca102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromophenol 40V, Positive-QTOFsplash10-0zfr-0950000000-76aaad5aa7c72b5310d22021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008794
KNApSAcK IDC00033541
Chemspider ID11510
KEGG Compound IDC14521
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,4-Dibromophenol
METLIN IDNot Available
PubChem Compound12005
PDB IDNot Available
ChEBI ID34238
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1163511
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .