2,3,5-Tribromo-6-(3,5-dibromo-2-hydroxyphenoxy)phenol

Details

• Internal ID: d5905fc2-9bc2-442c-81c2-457716126b12
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers
• IUPAC Name: 2,3,5-tribromo-6-(3,5-dibromo-2-hydroxyphenoxy)phenol
• SMILES (Canonical): C1=C(C=C(C(=C1OC2=C(C(=C(C=C2Br)Br)Br)O)O)Br)Br
• SMILES (Isomeric): C1=C(C=C(C(=C1OC2=C(C(=C(C=C2Br)Br)Br)O)O)Br)Br
• InChI: InChI=1S/C12H5Br5O3/c13-4-1-6(15)10(18)8(2-4)20-12-7(16)3-5(14)9(17)11(12)19/h1-3,18-19H
• InChI Key: OBMWDTFRQJRRIM-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₅Br₅O₃
• Molecular Weight: 596.70 g/mol
• Exact Mass: 595.61146 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 6.20

Synonyms

• CHEMBL148503
• 80246-26-0
• SCHEMBL14385345
• DTXSID40438429
• BDBM50150788
• 2,3',4,5,5'-Pentabromo-2',6-dihydroxydiphenyl ether
• 2,3,5-Tribromo-6-(3,5-dibromo-2-hydroxy-phenoxy)-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	6200 nM	IC50	PMID: 15267244
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	2500 nM; 2200 nM	IC50; IC50	PMID: 7494145; PMID: 15267244

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.81%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.05%	83.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.44%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.14%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.78%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.31%	89.62%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.68%	80.33%
CHEMBL4208	P20618	Proteasome component C5	81.86%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.49%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.56%	86.33%
CHEMBL5905	Q04828	Aldo-keto reductase family 1 member C1	80.38%	91.79%

Plants that contains it

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

Cross-Links

• PubChem: 10348509
• NPASS: NPC40302
• ChEMBL: CHEMBL148503
• LOTUS: LTS0056459
• wikiData: Q82254172