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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 Esteragol | Estragol | 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 2.42 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
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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