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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL120901
CHEMBL120901
Compound Name
ChEMBL Synonyms Cocaine | Benzoylmethylecgonine
Max Phase 0
Trade Names
Molecular Formula C17H21NO4

Additional synonyms for CHEMBL120901 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc3ccccc3)N2C
Standard InChI InChI=1S/C17H21NO4/c1-18-11-8-9-14(18)15(17(20)21-2)13(10-11 ...
Download InChI
Standard InChI Key QBYGRJQJEUUFHI-CDFKWJNJSA-N

Structural Alerts

There are 3 structural alerts for CHEMBL120901. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL120901

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
303.4 303.1471 2.29 5 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
- 9.1 1.31 -.38 1 22 0.62

Compound Cross References

ChemSpider ChemSpider:QBYGRJQJEUUFHI-CDFKWJNJSA-N
Wikipedia Cocaine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL120901



Atlas cocaine
BindinDB 50084717
PubChem 44346228

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