(3E,5S,6R,7E)-1,1,8-tribromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene

Details

• Internal ID: b274c1bb-c213-49ad-87f6-b11bed451b06
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ketene acetals
• IUPAC Name: (3E,5S,6R,7E)-1,1,8-tribromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene
• SMILES (Canonical): CC(=C(Br)Br)C=CC(C(C)(C=CBr)Cl)Cl
• SMILES (Isomeric): CC(=C(Br)Br)/C=C/[C@@H]([C@@](C)(/C=C/Br)Cl)Cl
• InChI: InChI=1S/C10H11Br3Cl2/c1-7(9(12)13)3-4-8(14)10(2,15)5-6-11/h3-6,8H,1-2H3/b4-3+,6-5+/t8-,10+/m0/s1
• InChI Key: KFRMUOXPJSGGJS-OMEDMDHVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁Br₃Cl₂
• Molecular Weight: 441.80 g/mol
• Exact Mass: 439.77674 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.80

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
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.85%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.58%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	84.84%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.90%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.02%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	82.12%	92.51%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.36%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23247409
• LOTUS: LTS0050171
• wikiData: Q105140528