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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL424156
CHEMBL424156
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H17NO4

Additional synonyms for CHEMBL424156 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(CC(C)N)cc2OCOc2c1OC
Standard InChI InChI=1S/C12H17NO4/c1-7(13)4-8-5-9-11(17-6-16-9)12(15-3)10(8 ...
Download InChI
Standard InChI Key UQXNREZPUUGSKM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL424156

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
239.3 239.1158 1.37 4 62.94 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.44 .98 -1.02 1 17 0.86

Structural Alerts

There are 1 structural alerts for CHEMBL424156. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UQXNREZPUUGSKM-UHFFFAOYSA-N
Wikipedia 2,3-Dimethoxy-4,5-methylenedioxyamphetamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL424156



eMolecules 25580649
EPA CompTox Dashboard DTXSID00587947
IBM Patent System 9E303158B92AA1AD8971BDA438026085
MolPort MolPort-005-308-210
Nikkaji J273.483D
PubChem 16766527
SureChEMBL SCHEMBL5289057

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