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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL445206
CHEMBL445206
Compound Name ISOEUGENOL
ChEMBL Synonyms Isoeugenol
Max Phase 0
Trade Names
Molecular Formula C10H12O2

Additional synonyms for CHEMBL445206 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(\C=C/C)ccc1O
Standard InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2 ...
Download InChI
Standard InChI Key BJIOGJUNALELMI-ARJAWSKDSA-N

Structural Alerts

There are 1 structural alerts for CHEMBL445206. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL445206

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
164.2 164.0837 2.53 2 29.46 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
10.11 - 3.08 3.08 1 12 0.73

Compound Cross References

ChemSpider ChemSpider:BJIOGJUNALELMI-ARJAWSKDSA-N
Wikipedia Isoeugenol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL445206



ACToR 5912-86-7
BindingDB 50410487
ChEBI 50543
eMolecules 711455
FDA SRS 2A4KEV8DNH
IBM Patent System EAB516161E765E085C47045D8BF84277
MolPort MolPort-006-117-336
Nikkaji J15.689B
PubChem 1549041
SureChEMBL SCHEMBL300766
ZINC ZINC12405001

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