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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1969849
CHEMBL1969849
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H15F6O4P

Additional synonyms for CHEMBL1969849 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCOP(=O)(OCCC)OC(C(F)(F)F)C(F)(F)F
Standard InChI InChI=1S/C9H15F6O4P/c1-3-5-17-20(16,18-6-4-2)19-7(8(10,11)12 ...
Download InChI
Standard InChI Key LQBJYYXUWBKTGA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1969849

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
332.2 332.0612 4.46 8 44.76 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.13 3.13 0 20 0.49

Structural Alerts

There are 5 structural alerts for CHEMBL1969849. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LQBJYYXUWBKTGA-UHFFFAOYSA-N
PubChem SID: 514736

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1969849



Mcule MCULE-7617742007
MolPort MolPort-000-756-932
PubChem 383646
ZINC ZINC000001856218

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