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Showing metabocard for 2,4,6-Tribromophenol (HMDB0029642)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:44 UTC
Update Date2022-03-07 02:52:14 UTC
HMDB IDHMDB0029642
Secondary Accession Numbers
  • HMDB29642
Metabolite Identification
Common Name2,4,6-Tribromophenol
Description2,4,6-Tribromophenol, also known as 2,4,6-TBP or bromol, 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. 2,4,6-Tribromophenol has been detected, but not quantified, in a few different foods, such as crustaceans, fishes, and mollusks. This could make 2,4,6-tribromophenol a potential biomarker for the consumption of these foods. A bromophenol that is phenol in which the hydrogens at positions 2, 4 and 6 have been replaced by bromines. 2,4,6-Tribromophenol is a potentially toxic compound.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029642 (2,4,6-Tribromophenol)

  Mrv1652305261923562D          

 10 10  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   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
    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0029642 (2,4,6-Tribromophenol)

HMDB0029642
     RDKit          3D
2,4,6-Tribromophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.5424    0.0733    0.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    0.0013    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    1.1269    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    2.8238    0.2074 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    1.0523    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -0.1683   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641   -0.2861   -0.1109 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.3040   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -1.2087   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -2.7858   -0.1332 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    0.9988    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    1.9294    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -2.2530   -0.1775 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  5 12  1  0
  8 13  1  0
M  END
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3D SDF for HMDB0029642 (2,4,6-Tribromophenol)

  Mrv1652305261923562D          

 10 10  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   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
    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029642

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

> <INCHI_KEY>
BSWWXRFVMJHFBN-UHFFFAOYSA-N

> <FORMULA>
C6H3Br3O

> <MOLECULAR_WEIGHT>
330.799

> <EXACT_MASS>
327.773402659

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
19.916751889581278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-tribromophenol

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.975938370333333

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.340603911216874

> <JCHEM_PKA_STRONGEST_BASIC>
-7.705769676711728

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.907300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-tribromophenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029642 (2,4,6-Tribromophenol)

HMDB0029642
     RDKit          3D
2,4,6-Tribromophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.5424    0.0733    0.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    0.0013    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    1.1269    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    2.8238    0.2074 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    1.0523    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -0.1683   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641   -0.2861   -0.1109 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.3040   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -1.2087   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -2.7858   -0.1332 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    0.9988    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    1.9294    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -2.2530   -0.1775 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  5 12  1  0
  8 13  1  0
M  END
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PDB for HMDB0029642 (2,4,6-Tribromophenol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4 Br   UNK     0       4.001  -0.770   0.000  0.00  0.00          Br+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Br+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0       1.334   3.850   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    2   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0029642 (2,4,6-Tribromophenol)

COMPND    HMDB0029642
HETATM    1  O1  UNL     1      -2.542   0.073   0.071  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.144   0.001   0.030  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.347   1.127   0.080  1.00  0.00           C  
HETATM    4 BR1  UNL     1      -1.178   2.824   0.207  1.00  0.00          BR  
HETATM    5  C3  UNL     1       1.030   1.052   0.039  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.666  -0.168  -0.054  1.00  0.00           C  
HETATM    7 BR2  UNL     1       3.564  -0.286  -0.111  1.00  0.00          BR  
HETATM    8  C5  UNL     1       0.891  -1.304  -0.105  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.486  -1.209  -0.063  1.00  0.00           C  
HETATM   10 BR3  UNL     1      -1.570  -2.786  -0.133  1.00  0.00          BR  
HETATM   11  H1  UNL     1      -2.947   0.999   0.139  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.663   1.929   0.077  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.401  -2.253  -0.177  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    5    6    6   12
CONECT    6    7    8
CONECT    8    9    9   13
CONECT    9   10
END
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SMILES for HMDB0029642 (2,4,6-Tribromophenol)

OC1=C(Br)C=C(Br)C=C1Br
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INCHI for HMDB0029642 (2,4,6-Tribromophenol)

InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4,6-TBPChEBI
BromolChEBI
TribromophenolChEBI
XeroformChEBI
2,4,6-Tribromo-3-methylphenolHMDB
2,4,6-Tribromo-m-cresolHMDB
2,4,6-Tribromo-phenolHMDB
2,4,6-Tribromophenol, bismuth (3+) saltHMDB
5175-83-7 (Bismuth(3+) salt)HMDB
Bismuth tribromophenateHMDB
Bromkal pur 3HMDB
C6H3BR3OHMDB
Flammex 3BPHMDB
Great lakes PH-73HMDB
MicatexHMDB
TBPHMDB
Chemical FormulaC6H3Br3O
Average Molecular Weight330.799
Monoisotopic Molecular Weight327.773402659
IUPAC Name2,4,6-tribromophenol
Traditional Name2,4,6-tribromophenol
CAS Registry Number118-79-6
SMILES
OC1=C(Br)C=C(Br)C=C1Br
InChI Identifier
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
InChI KeyBSWWXRFVMJHFBN-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
  • 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
Role
Industrial applicationEnvironmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point87 - 89 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.07 mg/mL at 15 °CNot Available
LogP4.13Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDDB02417
Phenol Explorer Compound IDNot Available
FooDB IDFDB000813
KNApSAcK IDC00033540
Chemspider ID1438
KEGG Compound IDC14454
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,4,6-tribromophenol
METLIN IDNot Available
PubChem Compound1483
PDB IDTBP
ChEBI ID47696
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1162831
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Oliveira AS, Silva VM, Veloso MC, Santos GV, Andrade JB: Bromophenol concentrations in fish from Salvador, BA, Brazil. An Acad Bras Cienc. 2009 Jun;81(2):165-72. [PubMed:19488620 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .