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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1898860
CHEMBL1898860
Compound Name HEXACONAZOLE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17Cl2N3O

Additional synonyms for CHEMBL1898860 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(O)(Cn1cncn1)c2ccc(Cl)cc2Cl
Standard InChI InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5 ...
Download InChI
Standard InChI Key STMIIPIFODONDC-UHFFFAOYSA-N

Sources

  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1898860

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
314.2 313.0749 3.66 6 50.94 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.27 2.71 3.86 3.86 2 20 0.88

Structural Alerts

There are no structural alerts for CHEMBL1898860

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
G13E13 - HEXACONAZOLE
ChemSpider ChemSpider:STMIIPIFODONDC-UHFFFAOYSA-N
PubChem SID: 144211001 SID: 26757688

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1898860



ACToR 79983-71-4 103556-63-4
Atlas hexaconazole
Brenda 24380
ChEBI 83711
ChemicalBook CB5427475
eMolecules 499804
EPA CompTox Dashboard DTXSID4034653
IBM Patent System 21B74D0FA140F1A95591A9C3138BD124
KEGG Ligand C18466
MolPort MolPort-003-930-642
PubChem 66461
PubChem: Thomson Pharma 14825822
SureChEMBL SCHEMBL21992

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