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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL470671
CHEMBL470671
Compound Name ESTRAGOLE
ChEMBL Synonyms Estragol | Esteragol | Estragole
Max Phase 0
Trade Names
Molecular Formula C10H12O

Additional synonyms for CHEMBL470671 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CC=C)cc1
Standard InChI InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H ...
Download InChI
Standard InChI Key ZFMSMUAANRJZFM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL470671

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
148.2 148.0888 2.82 3 9.23 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.09 3.09 1 11 0.6

Structural Alerts

There are 3 structural alerts for CHEMBL470671. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZFMSMUAANRJZFM-UHFFFAOYSA-N
PubChem SID: 144209585 SID: 144213247 SID: 17389897 SID: 26747358 SID: 49718200
Wikipedia Estragole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL470671



ACToR 50770-19-9 140-67-0
Brenda 77010 32431
ChEBI 4867
eMolecules 476230
EPA CompTox Dashboard DTXSID0020575
FDA SRS 9NIW07V3ET
Human Metabolome Database HMDB0034121
IBM Patent System 95862EAD33E82587620402D9A79901FC 652534A0268CCEA494C0BC4243AE26DD
KEGG Ligand C10452
MolPort MolPort-000-156-967
Nikkaji J5.794K
NMRShiftDB 10008909
PubChem 8815
PubChem: Thomson Pharma 15146818
SureChEMBL SCHEMBL57204
ZINC ZINC000000967635

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