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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL171623
CHEMBL171623
Compound Name 1,4-BUTANEDIOL
ChEMBL Synonyms Butane-1,4-Diol | 1,4-Butanediol
Max Phase 0
Trade Names
Molecular Formula C4H10O2

Additional synonyms for CHEMBL171623 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCCCO
Standard InChI InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
Standard InChI Key WERYXYBDKMZEQL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL171623

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
90.1 90.0681 -0.26 3 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.77 -.77 0 6 0.47

Structural Alerts

There are 2 structural alerts for CHEMBL171623. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WERYXYBDKMZEQL-UHFFFAOYSA-N
PubChem SID: 144209443 SID: 144213357 SID: 49816801
Wikipedia 1,4-Butanediol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL171623



ACToR 28324-25-6 110-63-4
Brenda 105622 29826 4462
ChEBI 41189
DrugBank DB01955
eMolecules 483162
EPA CompTox Dashboard DTXSID2024666
FDA SRS 7XOO2LE6G3
Mcule MCULE-2010022287
Nikkaji J5.097K
NMRShiftDB 10005612
PDBe BU1
PubChem 8064
PubChem: Thomson Pharma 15194210
SureChEMBL SCHEMBL15086
ZINC ZINC000001599375

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