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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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL47259

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

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
eMolecules 477307
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 ZINC01586730

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