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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL457504
CHEMBL457504
Compound Name
ChEMBL Synonyms Carbonyl Cyanide P-Trifluoromethoxyphenyl Hydrazone
Max Phase 0
Trade Names
Molecular Formula C10H5F3N4O

Additional synonyms for CHEMBL457504 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)(F)Oc1ccc(NN=C(C#N)C#N)cc1
Standard InChI InChI=1S/C10H5F3N4O/c11-10(12,13)18-9-3-1-7(2-4-9)16-17-8(5- ...
Download InChI
Standard InChI Key BMZRVOVNUMQTIN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL457504

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
254.2 254.0415 3.92 4 81.2 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.91 - 3.68 2.29 1 18 0.65

Structural Alerts

There are 10 structural alerts for CHEMBL457504. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BMZRVOVNUMQTIN-UHFFFAOYSA-N
PubChem SID: 26753159 SID: 26753160 SID: 26753161
Wikipedia Carbonyl_cyanide-p-trifluoromethoxyphenylhydrazone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL457504



ACToR 370-86-5
Atlas carbonyl cyanide p-(trifluoromethoxy)phenylhydrazone
Brenda 32166 103760 135352 107649 169876 174825 206993 88224
ChEBI 75458
eMolecules 489143
EPA CompTox Dashboard DTXSID40190494
LINCS LSM-2317
Mcule MCULE-4712161118
MolPort MolPort-000-146-435
Nikkaji J39.578A
PubChem 3330
PubChem: Thomson Pharma 15122315
SureChEMBL SCHEMBL345231
ZINC ZINC000000110861

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