2,4,5-Tribromophenol (Compound)

Go to Compound classification

ID	1296
Name	2,4,5-Tribromophenol
Synonyms	2,4,5‐TBP
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001296 (2,4,5-Tribromophenol) 3D Structure for EE001296 (2,4,5-Tribromophenol) 32931 -OEChem-10091901263D 13 13 0 0 0 0 0 0 0999 V2000 -2.9880 -1.4283 0.0003 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 1.5434 0.0008 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 -1.9085 0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 1.6141 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 0.8170 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -0.5739 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 1.4208 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 0.6338 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 -1.3611 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 -0.7572 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 2.5065 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 -2.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 1.0425 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 8 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 1 0 0 0 0 5 7 2 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 32931 > <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 -0.15 8 0.11 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> 3 > <PUBCHEM_CONFORMER_ID> 000080A300000001 > <PUBCHEM_MMFF94_ENERGY> 21.0479 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 13380535 21 18411149016890346984 13380535 76 18191864733177004554 14128692 85 18338522932676035582 14325111 11 18410856581341758688 14576447 43 17769358754631571879 161256 15 18340212972141942270 16945 1 18194402414234275558 19021347 11 18337390568932953262 193761 8 18410575054635270084 19973954 147 18411417284826531816 20588541 1 18120376711583863211 20645477 70 18411694418161798327 21040471 1 18410575084768879268 21501502 16 18411702066906961402 23235685 24 18120366811705169460 2334 1 18410575097563818054 23402655 69 18340751729404311943 23526114 1 18410857642330283430 23552423 10 18334296448575489470 241688 4 18335983060493898936 2748010 2 18410291393499074454 5084963 1 18272650125587639986 68250623 7 18411141315998096006 7364860 26 18342458140911140302 > <PUBCHEM_SHAPE_MULTIPOLES> 217.75 4.51 2.33 0.65 0.54 0.28 0 0.54 0 -0.81 0 -0.05 0.04 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 410.953 > <PUBCHEM_SHAPE_VOLUME> 141.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Phenols > Halophenols > Bromophenols > P-bromophenols
CAS number	14401-61-7
PubChem ID	32931
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	2,4,5-tribromophenol
Traditional IUPAC Name	2,4,5-tribromophenol
Formula	C6H3Br3O
InChI	InChI=1S/C6H3Br3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
InChI Key	XPUSKKJATQFMBF-UHFFFAOYSA-N
Molecular weight	330.801
Exact mass	327.773404
SMILES	OC1=CC(Br)=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 M-bromophenols Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives

Publications with 2,4,5-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 2,4,5-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 2,4,5-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 2,4,5-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 2,4,5-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 2,4,5-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