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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL172064
CHEMBL172064
Compound Name E324
ChEMBL Synonyms E324
Max Phase 0
Trade Names
Molecular Formula C14H19NO

Additional synonyms for CHEMBL172064 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1ccc2NC(C)(C)C=C(C)c2c1
Standard InChI InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15 ...
Download InChI
Standard InChI Key DECIPOUIJURFOJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL172064

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
217.3 217.1467 3.22 2 21.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.02 4.11 4.1 1 16 0.82

Structural Alerts

There are no structural alerts for CHEMBL172064

Compound Cross References

ChemSpider ChemSpider:DECIPOUIJURFOJ-UHFFFAOYSA-N
PubChem SID: 104171290 SID: 11112239 SID: 124882108 SID: 144203939 SID: 144208534 SID: 144210646 SID: 17389893 SID: 26747255 SID: 26752806 SID: 49816685
Wikipedia Ethoxyquin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL172064



ACToR 8047-04-9 63301-91-7 91-53-2
Brenda 118995
ChEBI 77323
eMolecules 475361
EPA CompTox Dashboard DTXSID9020582
FDA SRS 9T1410R4OR
Human Metabolome Database HMDB0039531
IBM Patent System 257AB9BF569BA3EA7F21B59D76CA69DD
LINCS LSM-5670
Mcule MCULE-2419717294
MolPort MolPort-002-720-734
Nikkaji J3.556D
PubChem 3293
PubChem: Thomson Pharma 15463870
SureChEMBL SCHEMBL21601
ZINC ZINC000003872521

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