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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

Sources

  • Scientific Literature

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

Structural Alerts

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

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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