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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1439973
CHEMBL1439973
Compound Name CHLOROBUTANOL
ChEMBL Synonyms CHLORETONE | TRICHLORISOBUTYLALCOHOL | CHLORBUTOL | CHLOROBUTANOL
Max Phase 4 (Approved)
Trade Names CHLORETONE
Molecular Formula C4H7Cl3O

Additional synonyms for CHEMBL1439973 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(O)C(Cl)(Cl)Cl
Standard InChI InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
Standard InChI Key OSASVXMJTNOKOY-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1439973

Molecule Features

CHEMBL1439973 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
NauseaD009325HP:0002018Nausea4ATC
ATC

Clinical Data

ClinicalTrials.gov CHLOROBUTANOL
The Cochrane Collaboration CHLOROBUTANOL

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1439973. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.764

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.704
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 0.219

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
177.5 175.9562 2.13 0 20.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.87 - 1.73 1.73 0 8 0.56

Structural Alerts

There are 3 structural alerts for CHEMBL1439973. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A04 - ANTIEMETICS AND ANTINAUSEANTS
A04A - ANTIEMETICS AND ANTINAUSEANTS
A04AD - Other antiemetics
A04AD54 - chlorobutanol, combinations

A - ALIMENTARY TRACT AND METABOLISM
A04 - ANTIEMETICS AND ANTINAUSEANTS
A04A - ANTIEMETICS AND ANTINAUSEANTS
A04AD - Other antiemetics
A04AD04 - chlorobutanol

ChemSpider ChemSpider:OSASVXMJTNOKOY-UHFFFAOYSA-N
PubChem SID: 144205182 SID: 170465458 SID: 29215323 SID: 29215324

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1439973



ACToR 57-15-8 28471-22-9
BindingDB 50417941
Brenda 96273
ChEBI 134813
DrugBank DB11386
DrugCentral 3092
eMolecules 488259
EPA CompTox Dashboard DTXSID1041217
FDA SRS HM4YQM8WRC
IBM Patent System 30E49423F1D00BDBA491933ECF279EE8
Mcule MCULE-7565024869
MolPort MolPort-001-784-250
Nikkaji J1.380C
NMRShiftDB 30096246
PubChem 5977
PubChem: Thomson Pharma 15188819
SureChEMBL SCHEMBL1040
ZINC ZINC000001482005

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