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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL86546
CHEMBL86546
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H4F6O

Additional synonyms for CHEMBL86546 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)(F)C(=O)c1cccc(c1)C(F)(F)F
Standard InChI InChI=1S/C9H4F6O/c10-8(11,12)6-3-1-2-5(4-6)7(16)9(13,14)15/h ...
Download InChI
Standard InChI Key MDCHHRZBYSSONX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL86546

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
242.1 242.0166 3.45 1 17.07 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3 3 1 16 0.54

Structural Alerts

There are 6 structural alerts for CHEMBL86546. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MDCHHRZBYSSONX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL86546



ACToR 721-37-9
BindingDB 50281123
eMolecules 502116
EPA CompTox Dashboard DTXSID00222422
IBM Patent System 1BF3DC24980A463746C72AE733651DF2
Mcule MCULE-3563212920
MolPort MolPort-001-775-728
Nikkaji J265.919K
PubChem 136559
PubChem: Thomson Pharma 16132442
SureChEMBL SCHEMBL112328
ZINC ZINC000001685927

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/MDCHHRZBYSSONX-UHFFFAOYSA-N spacer
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