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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL156276
CHEMBL156276
Compound Name
ChEMBL Synonyms 2-Bromo-Butane
Max Phase 0
Trade Names
Molecular Formula C4H9Br

Additional synonyms for CHEMBL156276 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)Br
Standard InChI InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3
Standard InChI Key UPSXAPQYNGXVBF-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL156276

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 2.24 1 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
- - 2.67 2.67 0 5 0.49

Structural Alerts

There are 7 structural alerts for CHEMBL156276. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UPSXAPQYNGXVBF-UHFFFAOYSA-N
PubChem SID: 144207831
Wikipedia 2-Bromobutane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL156276



ACToR 5787-31-5 78-76-2
eMolecules 487563
EPA CompTox Dashboard DTXSID7021499
IBM Patent System 9C5FC54C0FFCE59CA62C88BE8089D03E
Mcule MCULE-9661620259
MolPort MolPort-001-768-736
Nikkaji J1.481H J8.062D
NMRShiftDB 10007822
PubChem 6554
PubChem: Thomson Pharma 15958599
SureChEMBL SCHEMBL27724

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