2,3,4,5-Tetrabromo-6-(2,4-dibromophenoxy)phenol

Details

• Internal ID: ea9265a8-6cf5-4200-b699-1fbe526d6ae6
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers
• IUPAC Name: 2,3,4,5-tetrabromo-6-(2,4-dibromophenoxy)phenol
• SMILES (Canonical): C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)O
• SMILES (Isomeric): C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)O
• InChI: InChI=1S/C12H4Br6O2/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3,19H
• InChI Key: LDMKXEGTHGJWLG-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₄Br₆O₂
• Molecular Weight: 659.60 g/mol
• Exact Mass: 659.52501 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 7.20

Synonyms

• Phenol, 2,3,4,5-tetrabromo-6-(2,4-dibromophenoxy)-
• 8K0A2EQF1O
• 6-OH-Bde 137
• 2,3,4,5-tetrabromo-6-(2,4-dibromophenoxy)phenol
• UNII-8K0A2EQF1O
• CHEMBL362761
• 6-Hydroxy-2,2',3,4,4',5-hexabromodiphenylether
• 3,4,5,6-Tetrabromo-2-(2',4'-dibromo-phenoxy)-phenol
• 2-(2,4-Bis(bromanyl)phenoxy)-3,4,5,6-tetrakis(bromanyl)phenol
• 2,3,4,5-Tetrabromo-6-(2,4-dibromo-phenoxy)-phenol
• D0X4CI
• DTXSID50433647
• BDBM50150785
• PD180113
• 2,2',3,4,4',5-Hexabromo-6-hydroxydiphenyl ether
• 2,3,4,5-tetrabromo-6-(2',4'-dibromophenoxy)phenol
• 2-(2'',4''-dibromophenoxy-3,4,5,6-tetrabromophenol
• 3,4,5,6-tetrabromo-2-(2'',4''-dibromophenoxy)phenol

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
CHEMBL3687	P18054	Arachidonate 12-lipoxygenase	700 nM; 1800 nM; 700 nM	IC50; IC50; IC50	PMID: 15267244; PMID: 21739938; via Super-PRED
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	1800 nM; 700 nM; 700 nM	IC50; IC50; IC50	PMID: 15267244; PMID: 21739938; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.73%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.70%	83.57%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.89%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.37%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.11%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.28%	95.56%
CHEMBL3194	P02766	Transthyretin	84.70%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.36%	95.78%
CHEMBL4208	P20618	Proteasome component C5	82.92%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.54%	86.33%

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: 9986835
• NPASS: NPC159866
• ChEMBL: CHEMBL362761
• LOTUS: LTS0259192
• wikiData: Q82247845