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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1876554
CHEMBL1876554
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8HF17O3S

Additional synonyms for CHEMBL1876554 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C ...
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Standard InChI InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,1 ...
Download InChI
Standard InChI Key YFSUTJLHUFNCNZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1876554

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
500.1 499.9375 4.84 7 54.37 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 1 3 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-3.27 - 4.51 1.01 0 29 0.4

Structural Alerts

There are 12 structural alerts for CHEMBL1876554. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YFSUTJLHUFNCNZ-UHFFFAOYSA-N
PubChem SID: 144214044 SID: 26757868

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1876554



ACToR 132324-11-9 1763-23-1
Brenda 7716
ChEBI 39421
eMolecules 530569
EPA CompTox Dashboard DTXSID3031864
FDA SRS 9H2MAI21CL
Human Metabolome Database HMDB0059586
IBM Patent System 68B65C6FA7AFAE1D481D895850C21B97
KEGG Ligand C18142
MolPort MolPort-001-771-394
Nikkaji J56.090A
PDBe P8S
PubChem 74483
PubChem: Thomson Pharma 15283639
SureChEMBL SCHEMBL24140
ZINC ZINC000038141428

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