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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449475
CHEMBL449475
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H17F3O3

Additional synonyms for CHEMBL449475 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCOCC(O)(O)C(F)(F)F
Standard InChI InChI=1S/C9H17F3O3/c1-2-3-4-5-6-15-7-8(13,14)9(10,11)12/h13- ...
Download InChI
Standard InChI Key JCVUFUGZJWRARV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL449475

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
230.2 230.113 1.83 7 49.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.34 - 4.36 4.35 0 15 0.52

Structural Alerts

There are 5 structural alerts for CHEMBL449475. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JCVUFUGZJWRARV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449475



BindingDB 50412690
Brenda 79763 14127
PubChem 44569875
ZINC ZINC000040980867

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