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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL47259
CHEMBL47259
Compound Name BUTYL CHLORIDE
ChEMBL Synonyms BUTYL CHLORIDE
Max Phase 0
Trade Names
Molecular Formula C4H9Cl

Additional synonyms for CHEMBL47259 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCl
Standard InChI InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
Standard InChI Key VFWCMGCRMGJXDK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL47259

Molecule Features

CHEMBL47259 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov BUTYL CHLORIDE
The Cochrane Collaboration BUTYL CHLORIDE

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
92.6 92.0393 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
- - 2.64 2.64 0 5 0.46

Structural Alerts

There are 7 structural alerts for CHEMBL47259. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VFWCMGCRMGJXDK-UHFFFAOYSA-N
PubChem SID: 144204623 SID: 144208063 SID: 17390003
Wikipedia 1-Chlorobutane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL47259



ACToR 109-69-3
Brenda 3771
eMolecules 477307
EPA CompTox Dashboard DTXSID8020206
FDA SRS ZP7R667SGD
Mcule MCULE-5329900290
MolPort MolPort-001-779-787
Nikkaji J2.435J
NMRShiftDB 10005626
PubChem 8005
PubChem: Thomson Pharma 15296949
SureChEMBL SCHEMBL421
ZINC ZINC000001586730

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