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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL466426
CHEMBL466426
Compound Name DIFENOCONAZOLE
ChEMBL Synonyms Difenoconazole | Difenoconazol
Max Phase 0
Trade Names
Molecular Formula C19H17Cl2N3O3

Additional synonyms for CHEMBL466426 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
Standard InChI InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23 ...
Download InChI
Standard InChI Key BQYJATMQXGBDHF-UHFFFAOYSA-N

Sources

  • MMV Pathogen Box
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL466426

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
406.3 405.0647 4.67 5 58.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.94 4.16 4.16 3 27 0.62

Structural Alerts

There are no structural alerts for CHEMBL466426

Compound Cross References

FRAC G - STEROL BIOSYNTHESIS IN MEMBRANES
G1 - C14-DEMETHYLASE IN STEROL BIOSYNTHESIS (ERG11/CYP51)
G13 - DMI-FUNGICIDES (DEMETHYLATION INHIBITORS) (SBI: CLASS I)
G13E - TRIAZOLES
G13E5 - DIFENOCONAZOLE
ChemSpider ChemSpider:BQYJATMQXGBDHF-UHFFFAOYSA-N
PubChem SID: 144211427 SID: 26757307

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL466426



ACToR 119446-68-3
Brenda 68708
ChEBI 81760
ChemicalBook CB4740447
eMolecules 501286
EPA CompTox Dashboard DTXSID4032372
IBM Patent System F5EAE16B842DC94EDEFE0CA1B5478771
KEGG Ligand C18459
MolPort MolPort-003-931-001
Nikkaji J578.459J
PubChem 86173
PubChem: Thomson Pharma 50089617
SureChEMBL SCHEMBL22125

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