ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL465829
CHEMBL465829
Compound Name METHYLISOEUGENOL
ChEMBL Synonyms Methylisoeugenol
Max Phase 0
Trade Names
Molecular Formula C11H14O2

Additional synonyms for CHEMBL465829 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL465829

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 2.74 3 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
- - 3.05 3.05 1 13 0.71

Structural Alerts

There are 1 structural alerts for CHEMBL465829. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NNWHUJCUHAELCL-SNAWJCMRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL465829



ACToR 6379-72-2 93-16-3 54349-79-0
Brenda 107534 49488 126542
ChEBI 6877
ChemicalBook CB3771820
eMolecules 536907
FDA SRS J6M6C71VVR
IBM Patent System 7F1C2B09A4026436A72BF25BB5362EE8
KEGG Ligand C10478
Mcule MCULE-2583381235
MolPort MolPort-000-698-027
Nikkaji J3.937C J15.690F
NMRShiftDB 20109323 10009241
PubChem 637776
PubChem: Thomson Pharma 15195133
Rhea 6877
SureChEMBL SCHEMBL112937
ZINC ZINC000000404370

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