(1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene

Details

• Internal ID: 3232838b-ec41-402f-ad05-35e190b70b82
• Taxonomy: Organohalogen compounds > Vinyl halides > Vinyl bromides
• IUPAC Name: (1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene
• SMILES (Canonical): CC(CCl)(C=CC(C(C)(C=CBr)Cl)Cl)Cl
• SMILES (Isomeric): C[C@@](CCl)(/C=C/[C@@H]([C@@](C)(/C=C/Br)Cl)Cl)Cl
• InChI: InChI=1S/C10H13BrCl4/c1-9(14,7-12)4-3-8(13)10(2,15)5-6-11/h3-6,8H,7H2,1-2H3/b4-3+,6-5+/t8-,9-,10+/m0/s1
• InChI Key: NFUKOEFOLMOMIV-ULZRVHDFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃BrCl₄
• Molecular Weight: 354.90 g/mol
• Exact Mass: 353.89252 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.40

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
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.67%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.82%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.33%	96.77%
CHEMBL2581	P07339	Cathepsin D	84.34%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.72%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.68%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.08%	97.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 642192
• LOTUS: LTS0081398
• wikiData: Q105178695