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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL140367
CHEMBL140367
Compound Name CICUTOXIN
ChEMBL Synonyms Cicutoxin
Max Phase 0
Trade Names
Molecular Formula C17H22O2

Additional synonyms for CHEMBL140367 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC[C@@H](O)\C=C\C=C\C=C\C#CC#CCCCO
Standard InChI InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13 ...
Download InChI
Standard InChI Key FQVNSJQTSOVRKZ-JNRDBWBESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL140367

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
258.4 258.162 2.6 7 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.39 3.39 0 19 0.42

Structural Alerts

There are 10 structural alerts for CHEMBL140367. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FQVNSJQTSOVRKZ-JNRDBWBESA-N
Wikipedia Cicutoxin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL140367



ChEBI 3695
EPA CompTox Dashboard DTXSID30896918
FDA SRS 6F9YP2TYQ0
KEGG Ligand C08402
LipidMaps LMFA05000647
Metabolights MTBLC3695
Nikkaji J2.911.051D J2.692.301H
PubChem 25265910
PubChem: Thomson Pharma 58100665
SureChEMBL SCHEMBL166719
ZINC ZINC000001531097

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