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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

Sources

  • Scientific Literature

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

Structural Alerts

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

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
EPA CompTox Dashboard DTXSID5060144
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 ZINC000001586729

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