2,4,6-Tribromophenol (Compound)

Go to Compound classification

ID	1297
Name	2,4,6-Tribromophenol
Synonyms	2,4,6‐TBP
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001297 (2,4,6-Tribromophenol) 3D Structure for EE001297 (2,4,6-Tribromophenol) 1483 -OEChem-09042102163D 13 13 0 0 0 0 0 0 0999 V2000 1.3385 -2.8717 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 2.8718 -0.0003 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 -0.0002 -0.0005 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 0.0001 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 1.2080 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 -1.2080 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 1.2079 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 -0.0001 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 -2.1491 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 2.1490 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 0.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1483 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.11 10 0.11 11 0.15 12 0.15 13 0.45 2 -0.11 3 -0.11 4 -0.53 5 0.08 6 0.11 7 0.11 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 donor 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 000005CB00000001 > <PUBCHEM_MMFF94_ENERGY> 19.8425 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18338233872697136719 13380535 76 17980475990263613868 13380536 305 18338805627106914717 161256 15 18196655086132375118 16945 1 18410855464665767685 193761 8 17762056541001275140 20645477 70 18409440423957064551 20871998 184 17408229279540707559 20871998 22 17981891843544874567 21040471 1 17906172106865623393 2334 1 17978228592923015939 23552423 10 18412542150031456063 23559900 14 17766295537049625508 241688 4 17906172854179091457 2748010 2 18048322429092074175 81228 2 17401484849477241475 > <PUBCHEM_SHAPE_MULTIPOLES> 217.75 3.63 3.21 0.65 3.57 0 0 0 0 -2.74 0 0.03 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 411.123 > <PUBCHEM_SHAPE_VOLUME> 141.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Phenols > Halophenols > Bromophenols > P-bromophenols
CAS number	118-79-6
PubChem ID	1483
ChEBI ID	47696
FooDB ID	FDB000813
HMDB ID	HMDB0029642

Chemical data

MolDBi data

IUPAC Name	2,4,6-tribromophenol
Traditional IUPAC Name	2,4,6-tribromophenol
Formula	C6H3Br3O
InChI	InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
InChI Key	BSWWXRFVMJHFBN-UHFFFAOYSA-N
Molecular weight	330.799
Exact mass	327.773402659
SMILES	OC1=C(Br)C=C(Br)C=C1Br

ClassyFire 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.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Phenols
Sub Class	Halophenols
Direct Parent	P-bromophenols
Alternative Parents	O-bromophenols Bromobenzenes Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives

Publications with 2,4,6-Tribromophenol

ID	Title	First author	Authors	Year	Journal	Volume	Issue	Pages	PubMed ID	DOI	Study design	No. of Biomarkers	No. of Intake values	No. of Concentration values	No. of Reproducibility values	No. of Correlation values	No. of Metabolomic associations	No. of Microbiota associations	No. of Cancer associations

Biomarker data

Measurements of 2,4,6-Tribromophenol in biospecimens

Concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Reproducibility values

ID	Excretion ID	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Arithmetic mean	Geometric mean	Median	Unit	Adjusted on	Reproducibility size	ICC	ICC 95% CI lower	ICC 95% CI upper	CV% WS	CV% BS	VAR WS	VAR BS	Publication

Associations of 2,4,6-Tribromophenol with exposures

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication

Metabolomic associations

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	Intake Assessment method	Intake	Intervention dose	Biospecimen	Analytical method	Biomarker	Structural identification	Feature selection	Area under curve	Sensitivity	Specificity	PLS-DA VIP	Beta coefficient	Beta coefficient p-value	ANOVA p-value	Publication

Microbiota associations

ID	Biomarker	Experimental evidence	Organism	Biospecimen	Antibiotic	Bacterial source	Substrate	Publication

Associations of 2,4,6-Tribromophenol with cancer risk

Cancer associations

ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	No. of cases	No. of controls	Biospecimen	Analytical method	Biomarker	Biomarker detail	Cancer	Study design	Publication

Exposure data

Measurements of 2,4,6-Tribromophenol exposures in populations

Intake values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Intake Time definition	Intake assessment tool	Intake food coverage	Intake time coverage	Intake Assessment method	Intake	Intake detail	Food description	Supplement intakes included?	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Associations of 2,4,6-Tribromophenol exposures with biomarkers

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication