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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL160949
CHEMBL160949
Compound Name 1-BROMOBUTANE
ChEMBL Synonyms 1-Bromo-Butane
Max Phase 0
Trade Names
Molecular Formula C4H9Br

Additional synonyms for CHEMBL160949 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCBr
Standard InChI InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3
Standard InChI Key MPPPKRYCTPRNTB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL160949

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 2.18 2 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
- - 2.83 2.83 0 5 0.51

Structural Alerts

There are 9 structural alerts for CHEMBL160949. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MPPPKRYCTPRNTB-UHFFFAOYSA-N
Wikipedia 1-Bromobutane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL160949



ACToR 109-65-9 26602-89-1
Brenda 7078
ChemicalBook CB2852782
eMolecules 477052
EPA CompTox Dashboard DTXSID6021903
FDA SRS SAV6Y78U3D
IBM Patent System 58017B6B236835AA8A4A7A6A2B46E938
Mcule MCULE-3390217131
MolPort MolPort-000-875-340
Nikkaji J2.434A
NMRShiftDB 10005627
PDBe BBU
PubChem 8002
PubChem: Thomson Pharma 15165138
SureChEMBL SCHEMBL8141
ZINC ZINC000002041078

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