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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL448289
CHEMBL448289
Compound Name 1,5-PENTANEDIOL
ChEMBL Synonyms 1,5-Pentanediol
Max Phase 0
Trade Names
Molecular Formula C5H12O2

Additional synonyms for CHEMBL448289 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCCCCO
Standard InChI InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
Standard InChI Key ALQSHHUCVQOPAS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL448289

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
104.2 104.0837 0.14 4 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
- - -.56 -.56 0 7 0.5

Structural Alerts

There are 3 structural alerts for CHEMBL448289. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ALQSHHUCVQOPAS-UHFFFAOYSA-N
PubChem SID: 144211197
Wikipedia 1,5-Pentanediol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL448289



ACToR 111-29-5
Brenda 164722 21054
ChemicalBook CB6732871
eMolecules 530519
EPA CompTox Dashboard DTXSID2041256
FDA SRS 07UXZ0SCST
Mcule MCULE-1044076048
MolPort MolPort-001-781-608
Nikkaji J5.107A
NMRShiftDB 20097603
PDBe 9JE
PubChem 8105
PubChem: Thomson Pharma 15297016
SureChEMBL SCHEMBL18788
ZINC ZINC000001687319

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