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Showing metabocard for 2-Bromophenol (HMDB0032059)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:31 UTC
Update Date2023-02-21 17:21:34 UTC
HMDB IDHMDB0032059
Secondary Accession Numbers
  • HMDB32059
Metabolite Identification
Common Name2-Bromophenol
Description2-Bromophenol belongs to the class of organic compounds known as o-bromophenols. These are bromophenols carrying a iodine at the C2 position of the benzene ring. 2-Bromophenol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 2-Bromophenol.
Structure
Data?1677000094
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032059 (2-Bromophenol)

  Mrv0541 02231217472D          

  8  8  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
    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
    0.0000    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0032059 (2-Bromophenol)

HMDB0032059
     RDKit          3D
2-Bromophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4494   -0.0516    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -0.0404    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -1.1913    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -1.1652   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    0.0756   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    1.2495   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    1.1798    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    2.7689    0.0957 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -0.9462    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -2.1578    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -2.0819   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    0.1330   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    2.2277   -0.1464 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
  6  7  2  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0032059 (2-Bromophenol)

  Mrv0541 02231217472D          

  8  8  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
    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
    0.0000    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032059

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H

> <INCHI_KEY>
VADKRMSMGWJZCF-UHFFFAOYSA-N

> <FORMULA>
C6H5BrO

> <MOLECULAR_WEIGHT>
173.007

> <EXACT_MASS>
171.952377429

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.05140895799505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromophenol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.438433119666666

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.155259313633366

> <JCHEM_PKA_STRONGEST_BASIC>
-6.676418492388259

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
35.661699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromophenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032059 (2-Bromophenol)

HMDB0032059
     RDKit          3D
2-Bromophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4494   -0.0516    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -0.0404    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -1.1913    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -1.1652   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    0.0756   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    1.2495   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    1.1798    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    2.7689    0.0957 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -0.9462    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -2.1578    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -2.0819   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    0.1330   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    2.2277   -0.1464 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
  6  7  2  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0032059 (2-Bromophenol)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0       1.334   3.850   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0032059 (2-Bromophenol)

COMPND    HMDB0032059
HETATM    1  O1  UNL     1       2.449  -0.052   0.210  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.069  -0.040   0.092  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.313  -1.191   0.040  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.065  -1.165  -0.078  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.667   0.076  -0.144  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.954   1.250  -0.096  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.437   1.180   0.024  1.00  0.00           C  
HETATM    8 BR1  UNL     1       1.487   2.769   0.096  1.00  0.00          BR  
HETATM    9  H1  UNL     1       2.946  -0.946   0.263  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.814  -2.158   0.094  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.657  -2.082  -0.118  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.760   0.133  -0.238  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.413   2.228  -0.146  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3    3    7
CONECT    3    4   10
CONECT    4    5    5   11
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8
END
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SMILES for HMDB0032059 (2-Bromophenol)

OC1=CC=CC=C1Br
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INCHI for HMDB0032059 (2-Bromophenol)

InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
O-BromophenolKegg
2-BromfenolHMDB
2-Bromo-phenolHMDB
Bromo-phenolHMDB
BromophenolHMDB
O-Bromo-phenolHMDB
Ortho-bromophenolHMDB
Chemical FormulaC6H5BrO
Average Molecular Weight173.007
Monoisotopic Molecular Weight171.952377429
IUPAC Name2-bromophenol
Traditional Namebromophenol
CAS Registry Number95-56-7
SMILES
OC1=CC=CC=C1Br
InChI Identifier
InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
InChI KeyVADKRMSMGWJZCF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-bromophenols. These are bromophenols carrying a iodine at the C2 position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassHalophenols
Direct ParentO-bromophenols
Alternative Parents
Substituents
  • 2-bromophenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point5.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2227 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.35Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDDB04586
Phenol Explorer Compound IDNot Available
FooDB IDFDB008766
KNApSAcK IDC00036481
Chemspider ID6974
KEGG Compound IDC14841
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBromophenol
METLIN IDNot Available
PubChem Compound7244
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDM00637
MarkerDB IDNot Available
Good Scents IDrw1172531
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. Forootanfar H, Moezzi A, Aghaie-Khozani M, Mahmoudjanlou Y, Ameri A, Niknejad F, Faramarzi MA: Synthetic dye decolorization by three sources of fungal laccase. Iranian J Environ Health Sci Eng. 2012 Dec 15;9(1):27. doi: 10.1186/1735-2746-9-27. [PubMed:23369690 ]
  3. de Serrano V, Franzen S: Structural evidence for stabilization of inhibitor binding by a protein cavity in the dehaloperoxidase-hemoglobin from Amphitrite ornata. Biopolymers. 2012;98(1):27-35. doi: 10.1002/bip.21674. Epub 2011 May 17. [PubMed:23325557 ]
  4. Martinez NS, Machado JM, Perez-Saad H, Coro-Antich RM, Berlanga-Acosta JA, Salgueiro SR, Illera GG, Alba JS, del Barco DG: Global brain ischemia in Mongolian gerbils: assessing the level of anastomosis in the cerebral circle of Willis. Acta Neurobiol Exp (Wars). 2012;72(4):377-84. [PubMed:23377268 ]
  5. Shi D, Guo S, Jiang B, Guo C, Wang T, Zhang L, Li J: HPN, a synthetic analogue of bromophenol from red alga Rhodomela confervoides: synthesis and anti-diabetic effects in C57BL/KsJ-db/db mice. Mar Drugs. 2013 Jan 30;11(2):350-62. doi: 10.3390/md11020350. [PubMed:23364683 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .