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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL101189
CHEMBL101189
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H14BrNO2

Additional synonyms for CHEMBL101189 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCc1c2CCOc2c(Br)c3CCOc13
Standard InChI InChI=1S/C12H14BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16- ...
Download InChI
Standard InChI Key YZDFADGMVOSVIX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL101189

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
284.2 283.0208 2.12 2 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
- 9.45 2.15 .13 1 16 0.9

Structural Alerts

There are 2 structural alerts for CHEMBL101189. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YZDFADGMVOSVIX-UHFFFAOYSA-N
Wikipedia 2C-B-FLY

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL101189



BindingDB 50052339
EPA CompTox Dashboard DTXSID00170510
FDA SRS Z1T18Z40OT
Nikkaji J748.838F
PubChem 10265873
PubChem: Thomson Pharma 15270424
SureChEMBL SCHEMBL2761511
ZINC ZINC000013757088

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