3-Bromo-4-(3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy)-5-(ethoxymethyl)benzene-1,2-diol

Details

• Internal ID: 12e0fd9d-7d6f-48ca-bc14-e7a02003fe77
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers
• IUPAC Name: 3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol
• InChI: InChI=1S/C18H19Br3O6/c1-3-25-7-9-6-12(17(24)14(20)13(9)19)27-18-10(8-26-4-2)5-11(22)16(23)15(18)21/h5-6,22-24H,3-4,7-8H2,1-2H3
• InChI Key: IRMPRBPRNSNXMK-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₉Br₃O₆
• Molecular Weight: 571.10 g/mol
• Exact Mass: 569.87113 g/mol
• Topological Polar Surface Area (TPSA): 88.40 Ų
• XlogP: 4.50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.72%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.78%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.73%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.23%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.90%	94.73%
CHEMBL4208	P20618	Proteasome component C5	86.94%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.68%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.92%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.89%	99.15%
CHEMBL240	Q12809	HERG	80.43%	89.76%
CHEMBL3194	P02766	Transthyretin	80.10%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11169096
• LOTUS: LTS0089437
• wikiData: Q105118960