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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL608806
CHEMBL608806
Compound Name COCAETHYLENE
ChEMBL Synonyms Cocaethylene
Max Phase 0
Trade Names
Molecular Formula C18H23NO4

Additional synonyms for CHEMBL608806 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)[C@H]1[C@H](CC2CCC1N2C)OC(=O)c3ccccc3
Standard InChI InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15 ...
Download InChI
Standard InChI Key NMPOSNRHZIWLLL-SSHXOBKSSA-N

Structural Alerts

There are 2 structural alerts for CHEMBL608806. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL608806

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
317.4 317.1627 2.47 6 55.84 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.04 2.79 1.15 1 23 0.75

Compound Cross References

ChemSpider ChemSpider:NMPOSNRHZIWLLL-SSHXOBKSSA-N
Wikipedia Cocaethylene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL608806



PubChem 65034
PubChem: Thomson Pharma 14801270 14850360
SureChEMBL SCHEMBL1649961

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