(+)-1-(Dichloromethyl)-5-(dichloromethylene)-2,2,4,4-tetrachloro-1,3-cyclopentanediol

Details

• Internal ID: 7c65d095-6492-4638-b655-3b238071e00e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclopentanols
• IUPAC Name: 2,2,4,4-tetrachloro-1-(dichloromethyl)-5-(dichloromethylidene)cyclopentane-1,3-diol
• SMILES (Canonical): C1(C(C(=C(Cl)Cl)C(C1(Cl)Cl)(C(Cl)Cl)O)(Cl)Cl)O
• SMILES (Isomeric): C1(C(C(=C(Cl)Cl)C(C1(Cl)Cl)(C(Cl)Cl)O)(Cl)Cl)O
• InChI: InChI=1S/C7H4Cl8O2/c8-2(9)1-5(17,4(10)11)7(14,15)3(16)6(1,12)13/h3-4,16-17H
• InChI Key: NRIHIELKVOSNAZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₄Cl₈O₂
• Molecular Weight: 403.70 g/mol
• Exact Mass: 403.766051 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.40

Synonyms

• KS 504d
• 122005-23-6
• RefChem:924259
• 2,2,4,4-tetrachloro-1-(dichloromethyl)-5-(dichloromethylidene)cyclopentane-1,3-diol
• (+)-1-(Dichloromethyl)-5-(dichloromethylene)-2,2,4,4-tetrachloro-1,3-cyclopentanediol
• BRN 4322179
• DTXSID30924048
• CHEBI:207404
• 1,3-Cyclopentanediol, 1-(dichloromethyl)-5-(dichloromethylene)-2,2,4,4-tetrachloro-, (+)-
• 1,3-Cyclopentanediol, 2,2,4,4-tetrachloro-1-(dichloromethyl)-5-(dichloromethylene)-, (+)-

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.31%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.37%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129557
• LOTUS: LTS0134021
• wikiData: Q77484383