Methyl 2-(2,5-dibromo-3,4-dihydroxyphenyl)acetate

Details

• Internal ID: 6e392b18-025c-4424-8f85-be7388a8e552
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: methyl 2-(2,5-dibromo-3,4-dihydroxyphenyl)acetate
• SMILES (Canonical): COC(=O)CC1=CC(=C(C(=C1Br)O)O)Br
• SMILES (Isomeric): COC(=O)CC1=CC(=C(C(=C1Br)O)O)Br
• InChI: InChI=1S/C9H8Br2O4/c1-15-6(12)3-4-2-5(10)8(13)9(14)7(4)11/h2,13-14H,3H2,1H3
• InChI Key: XKROHWQJXLRWHE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₈Br₂O₄
• Molecular Weight: 339.96 g/mol
• Exact Mass: 339.87688 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.40

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	98.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.35%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.52%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.83%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.52%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.18%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.79%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.25%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.00%	96.95%
CHEMBL4208	P20618	Proteasome component C5	81.32%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.76%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.45%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.15%	86.33%

Plants that contains it

• Skimmia laureola

Cross-Links

• PubChem: 71579763
• LOTUS: LTS0160984
• wikiData: Q105126140