(2R,3Z,4R,6R)-6-bromo-2,4-dichloro-3-(2-chloroethylidene)-1,1-dimethylcyclohexane

Details

• Internal ID: f0934dc9-d2f5-4e2c-9637-502004d06df3
• Taxonomy: Organohalogen compounds > Organochlorides
• IUPAC Name: (2R,3Z,4R,6R)-6-bromo-2,4-dichloro-3-(2-chloroethylidene)-1,1-dimethylcyclohexane
• SMILES (Canonical): CC1(C(CC(C(=CCCl)C1Cl)Cl)Br)C
• SMILES (Isomeric): CC1([C@@H](C[C@H](/C(=C/CCl)/[C@H]1Cl)Cl)Br)C
• InChI: InChI=1S/C10H14BrCl3/c1-10(2)8(11)5-7(13)6(3-4-12)9(10)14/h3,7-9H,4-5H2,1-2H3/b6-3-/t7-,8-,9-/m1/s1
• InChI Key: WMQLQCCLGFMTKH-AEENODFFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄BrCl₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 317.93445 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.14%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	86.44%	89.63%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.20%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.17%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.12%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.90%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162964887
• LOTUS: LTS0192428
• wikiData: Q105308767