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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL347644
CHEMBL347644
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H9Br

Additional synonyms for CHEMBL347644 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)Br
Standard InChI InChI=1S/C4H9Br/c1-4(2,3)5/h1-3H3
Standard InChI Key RKSOPLXZQNSWAS-UHFFFAOYSA-N

Structural Alerts

There are 4 structural alerts for CHEMBL347644. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL347644

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
137 135.9888 1.92 0 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 0 0 0 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.57 2.57 0 5 0.45

Compound Cross References

ChemSpider ChemSpider:RKSOPLXZQNSWAS-UHFFFAOYSA-N
Wikipedia Tert-Butyl_bromide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL347644



ACToR 507-19-7
eMolecules 480992
FDA SRS 5LWO08435U
IBM Patent System 412EFC5A072C0E0D37A291F3D126AE5C
Mcule MCULE-7499182970
MolPort MolPort-001-768-737
Nikkaji J409J
NMRShiftDB 10926
PubChem 10485
PubChem: Thomson Pharma 14747731
SureChEMBL SCHEMBL22538
ZINC ZINC01586729

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