2(5H)-Furanone, 4-bromo-3-butyl-5-(dibromomethylene)-

Details

• Internal ID: 6e202762-4a3d-4345-992d-5f97db08d068
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-bromo-3-butyl-5-(dibromomethylidene)furan-2-one
• InChI: InChI=1S/C9H9Br3O2/c1-2-3-4-5-6(10)7(8(11)12)14-9(5)13/h2-4H2,1H3
• InChI Key: VGADRJOQALVEDC-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₉Br₃O₂
• Molecular Weight: 388.88 g/mol
• Exact Mass: 387.81322 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.40

Synonyms

• 63025-36-5
• 2(5H)-Furanone, 4-bromo-3-butyl-5-(dibromomethylene)-
• CHEMBL450196
• SCHEMBL6745453
• DTXSID90327011
• NSC-626155
• NCI60_008273
• 4-bromo-3-butyl-5-( dibromomethylene )-2(5h)-furanone

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
CHEMBL2581	P07339	Cathepsin D	97.43%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.50%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.53%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.64%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.20%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.87%	85.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.83%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.21%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.15%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.60%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 362385
• LOTUS: LTS0094996
• wikiData: Q82088302