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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL108861
CHEMBL108861
Compound Name METHYLEUGENOL
ChEMBL Synonyms Methyleugenol | Methyl Eugenol
Max Phase 0
Trade Names
Molecular Formula C11H14O2

Additional synonyms for CHEMBL108861 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CC=C)cc1OC
Standard InChI InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1 ...
Download InChI
Standard InChI Key ZYEMGPIYFIJGTP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL108861

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
178.2 178.0994 2.81 4 18.46 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.66 2.66 1 13 0.66

Structural Alerts

There are 3 structural alerts for CHEMBL108861. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZYEMGPIYFIJGTP-UHFFFAOYSA-N
PubChem SID: 144209545 SID: 144210391 SID: 17388908 SID: 26753022 SID: 49679141
Wikipedia Methyl_eugenol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL108861



ACToR 6380-24-1 93-15-2
BindingDB 50379791
Brenda 24393 16857
ChEBI 4918
eMolecules 494661
EPA CompTox Dashboard DTXSID5025607
FDA SRS 29T9VA6R7M
Human Metabolome Database HMDB0031864
IBM Patent System 557C2B853FC8DC6FDA4899BBA8CBC01F CE0D1485001AA258DD8E9E9D3BF3B303
KEGG Ligand C10454
MolPort MolPort-000-154-691
Nikkaji J4.669H
PubChem 7127
PubChem: Thomson Pharma 14843224
SureChEMBL SCHEMBL113794
ZINC ZINC000000388674

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