2,4-Dibromo-6-(2,4-dibromophenoxy)phenol

Details

• Internal ID: 15288906-2c46-4428-a00b-f462c20e3ef2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers
• IUPAC Name: 2,4-dibromo-6-(2,4-dibromophenoxy)phenol
• SMILES (Canonical): C1=CC(=C(C=C1Br)Br)OC2=C(C(=CC(=C2)Br)Br)O
• SMILES (Isomeric): C1=CC(=C(C=C1Br)Br)OC2=C(C(=CC(=C2)Br)Br)O
• InChI: InChI=1S/C12H6Br4O2/c13-6-1-2-10(8(15)3-6)18-11-5-7(14)4-9(16)12(11)17/h1-5,17H
• InChI Key: QEPYTQFGTBSZQY-UHFFFAOYSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₆Br₄O₂
• Molecular Weight: 501.79 g/mol
• Exact Mass: 501.70603 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 5.90

Synonyms

• MLS000563511
• SMR000232324
• 2'-OH-BDE68
• cid_4563
• 80246-25-9
• CHEMBL254576
• BDBM57619
• DTXSID50903991
• NSC714359
• NSC-714359
• 2'-hydroxy-2,3',4,5'-tetrabromodiphenyl ether
• 2-[2,4-bis(bromanyl)phenoxy]-4,6-bis(bromanyl)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
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	7079.5 nM	Potency	via CMAUP
CHEMBL5514	P42858	Huntingtin	12589.3 nM	Potency	via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	14125.4 nM; 31622.8 nM; 39810.7 nM	Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	19952.6 nM	Potency	via CMAUP
CHEMBL3797	Q13315	Serine-protein kinase ATM	39810.7 nM	Potency	via CMAUP
CHEMBL1293232	Q16637	Survival motor neuron protein	2238.7 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	96.98%	83.57%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.70%	89.62%
CHEMBL3194	P02766	Transthyretin	87.96%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.58%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.51%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.40%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.87%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.66%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.40%	95.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.89%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.31%	95.89%

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: 4563
• NPASS: NPC44270
• ChEMBL: CHEMBL254576
• LOTUS: LTS0076911
• wikiData: Q81983080