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ChEMBL Statistics
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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

Structural Alerts

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

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

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
ChEBI 75458
DSSTox DTXSID40190494
eMolecules 489143
LINCS LSM-2317
Mcule MCULE-4712161118
MolPort MolPort-000-146-435
Nikkaji J39.578A
PubChem 3330
PubChem: Thomson Pharma 15122315
SureChEMBL SCHEMBL345231
ZINC ZINC00110861

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