(+)-4-Hydroxy-3,3,5,5-tetrachloro-2-(trichloromethyl)-1-cyclopentene-1-carboxaldehyde

Details

• Internal ID: cda9d242-b140-41cf-aa22-887c0827d3bc
• Taxonomy: Organohalogen compounds > Halohydrins > Chlorohydrins
• IUPAC Name: 3,3,5,5-tetrachloro-4-hydroxy-2-(trichloromethyl)cyclopentene-1-carbaldehyde
• SMILES (Canonical): C(=O)C1=C(C(C(C1(Cl)Cl)O)(Cl)Cl)C(Cl)(Cl)Cl
• SMILES (Isomeric): C(=O)C1=C(C(C(C1(Cl)Cl)O)(Cl)Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H3Cl7O2/c8-5(9)2(1-15)3(7(12,13)14)6(10,11)4(5)16/h1,4,16H
• InChI Key: DXCKXLJBDSYGTI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₃Cl₇O₂
• Molecular Weight: 367.30 g/mol
• Exact Mass: 365.792323 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.50

Synonyms

• 122006-32-0
• (+)-4-Hydroxy-3,3,5,5-tetrachloro-2-(trichloromethyl)-1-cyclopentene-1-carboxaldehyde
• 3,3,5,5-tetrachloro-4-hydroxy-2-(trichloromethyl)cyclopentene-1-carbaldehyde
• KS-504e
• BRN 4321107
• DTXSID90924049
• 1-Cyclopentene-1-carboxaldehyde, 3,3,5,5-tetrachloro-4-hydroxy-2-(trichloromethyl)-, (+)-
• 1-Cyclopentene-1-carboxaldehyde, 4-hydroxy-3,3,5,5-tetrachloro-2-(trichloromethyl)-, (+)-
• 3,3,5,5-tetrachloro-4-hydroxy-2-(trichloromethyl)cyclopent-1-ene-1-carbaldehyde

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	92.82%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.27%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.82%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129559
• LOTUS: LTS0199472
• wikiData: Q82898168