2,3,4-Tribromo-6-(2,4-dibromophenoxy)phenol

Details

• Internal ID: 3b244349-e200-4d1c-b34a-e77931163eee
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers
• IUPAC Name: 2,3,4-tribromo-6-(2,4-dibromophenoxy)phenol
• SMILES (Canonical): C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C(=C2O)Br)Br)Br
• SMILES (Isomeric): C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C(=C2O)Br)Br)Br
• InChI: InChI=1S/C12H5Br5O2/c13-5-1-2-8(6(14)3-5)19-9-4-7(15)10(16)11(17)12(9)18/h1-4,18H
• InChI Key: FSIJSYKTNOYMTQ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₅Br₅O₂
• Molecular Weight: 580.70 g/mol
• Exact Mass: 579.61654 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 6.60

Synonyms

• 75A72MZ8WK
• 80246-24-8
• Phenol, 2,3,4-tribromo-6-(2,4-dibromophenoxy)-
• 6-(2,4-Bis(bromanyl)phenoxy)-2,3,4-tris(bromanyl)phenol
• RefChem:81304
• UNII-75A72MZ8WK
• CHEMBL462942
• SCHEMBL5531128
• SCHEMBL29469595
• CTK3E5867
• DTXSID70475089
• BDBM50292444
• ZINC44386786
• PD180121
• NS00134128
• 2-hydroxy-2',3,4,4',5-pentabromodiphenyl ether

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	7400 nM	IC50	PMID: 7494145

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.90%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.88%	83.57%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.66%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.07%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.18%	99.15%
CHEMBL3194	P02766	Transthyretin	87.05%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.28%	95.56%
CHEMBL240	Q12809	HERG	84.38%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.82%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.50%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.77%	95.78%

Plants that contains it

• Achillea leptophylla
• Aldama cordifolia
• Cordiera macrophylla
• Dioscorea futschauensis
• Dorstenia barnimiana
• Petrosedum forsterianum
• Rubia yunnanensis
• Uvaria mocoli
• Verbascum georgicum
• Zieria chevalieri

Cross-Links

• PubChem: 11978695
• NPASS: NPC153580
• ChEMBL: CHEMBL462942
• LOTUS: LTS0177744
• wikiData: Q82305355