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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

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

Structural Alerts

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

Compound Cross References

ChemSpider ChemSpider:QBYGRJQJEUUFHI-CDFKWJNJSA-N
Wikipedia Cocaine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL120901



Atlas cocaine
BindingDB 50084717
PubChem 44346228

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