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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1230095
CHEMBL1230095
Compound Name N-PROPYL BROMIDE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C3H7Br

Additional synonyms for CHEMBL1230095 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCBr
Standard InChI InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3
Standard InChI Key CYNYIHKIEHGYOZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1230095

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
123 121.9731 1.86 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
- - 2.32 2.32 0 4 0.47

Structural Alerts

There are 9 structural alerts for CHEMBL1230095. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CYNYIHKIEHGYOZ-UHFFFAOYSA-N
PubChem SID: 144207817 SID: 17389607
Wikipedia N-Propyl_bromide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1230095



ACToR 106-94-5 26446-77-5
Brenda 8991 170318
ChEBI 47105
eMolecules 531141
EPA CompTox Dashboard DTXSID6021874
FDA SRS Y9746DNE68
Mcule MCULE-2393970713
MolPort MolPort-000-872-093
Nikkaji J4.039H
NMRShiftDB 10005625
PDBe 3BR
PubChem 7840
PubChem: Thomson Pharma 14818169
SureChEMBL SCHEMBL2478
ZINC ZINC000002012917

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