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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL292821
CHEMBL292821
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H14BrNO2

Additional synonyms for CHEMBL292821 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CCN)c(OC)cc1Br
Standard InChI InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5- ...
Download InChI
Standard InChI Key YMHOBZXQZVXHBM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL292821

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
260.1 259.0208 1.97 4 44.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.37 2.26 .32 1 14 0.9

Structural Alerts

There are 2 structural alerts for CHEMBL292821. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YMHOBZXQZVXHBM-UHFFFAOYSA-N
Wikipedia 2C-B

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL292821



ACToR 66142-81-2
BindingDB 50005267
ChEBI 189669
DrugBank DB01537
EPA CompTox Dashboard DTXSID10216332
FDA SRS V77772N32H
IBM Patent System 4B4181AA220199CF253A7C07A71FC98B
Nikkaji J456.895H
PubChem 98527
PubChem: Thomson Pharma 15268926
SureChEMBL SCHEMBL23478
ZINC ZINC000002564752

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