2,3,4,5-Tetrabromo-6-(3,5-dibromo-2-hydroxyphenoxy)phenol

Details

• Internal ID: a0861bac-d330-455f-92a1-d85e682e28aa
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers
• IUPAC Name: 2,3,4,5-tetrabromo-6-(3,5-dibromo-2-hydroxyphenoxy)phenol
• SMILES (Canonical): C1=C(C=C(C(=C1OC2=C(C(=C(C(=C2Br)Br)Br)Br)O)O)Br)Br
• SMILES (Isomeric): C1=C(C=C(C(=C1OC2=C(C(=C(C(=C2Br)Br)Br)Br)O)O)Br)Br
• InChI: InChI=1S/C12H4Br6O3/c13-3-1-4(14)10(19)5(2-3)21-12-9(18)7(16)6(15)8(17)11(12)20/h1-2,19-20H
• InChI Key: OMYZFHYKAPRFFQ-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₄Br₆O₃
• Molecular Weight: 675.60 g/mol
• Exact Mass: 675.51992 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 6.90

Synonyms

• 80246-27-1
• CHEMBL150098
• NSC 364753
• NSC364753
• SCHEMBL14385341
• DTXSID00320811
• BDBM50135851
• NSC-364753
• 3,3',4,5,5',6-Hexabromo-2,2'-dihydroxydiphenyl ether
• 2,3,4,5-Tetrabromo-6-(3,5-dibromo-2-hydroxy-phenoxy)-phenol
• BROMOPHENOL,4,5,6-TETRA-,2-(3,5-DIBROMO-2-HYDROXY-PHENOXY

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
CHEMBL1900	P15121	Aldose reductase	6400 nM	IC50	PMID: 14613323
CHEMBL3687	P18054	Arachidonate 12-lipoxygenase	410 nM; 410 nM	IC50; IC50	PMID: 15267244; via Super-PRED
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	1300 nM; 790 nM; 790 nM	IC50; IC50; IC50	PMID: 7494145; PMID: 15267244; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.12%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.76%	83.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.06%	99.15%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.19%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.08%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.09%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.43%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.57%	86.33%

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: 339231
• NPASS: NPC137922
• ChEMBL: CHEMBL150098
• LOTUS: LTS0008637
• wikiData: Q82078298