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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL172988
CHEMBL172988
Compound Name
ChEMBL Synonyms 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-Octanoic Acid
Max Phase 0
Trade Names
Molecular Formula C8HF15O2

Additional synonyms for CHEMBL172988 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Standard InChI InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6( ...
Download InChI
Standard InChI Key SNGREZUHAYWORS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL172988

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
414.1 413.9737 3.83 7 37.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.5 - 6.44 2.69 0 25 0.64

Structural Alerts

There are 9 structural alerts for CHEMBL172988. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SNGREZUHAYWORS-UHFFFAOYSA-N
PubChem SID: 144211005 SID: 26757867
Wikipedia Perfluorooctanoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL172988



ACToR 335-67-1
Brenda 6578
ChEBI 35549
eMolecules 485125
EPA CompTox Dashboard DTXSID8031865
FDA SRS 947VD76D3L
Human Metabolome Database HMDB0059587
IBM Patent System A3E776A27211EC43F90D6FE3BB996420
Mcule MCULE-1103416295
MolPort MolPort-000-157-930
Nikkaji J65.650J
PDBe 8PF
PubChem 9554
PubChem: Drugs of the Future 87551007
PubChem: Thomson Pharma 15101126
SureChEMBL SCHEMBL22556
ZINC ZINC000006844606

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