ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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 2.43 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
- - 2.65 2.65 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
ChemicalBook CB8198972
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
spacer