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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14568
CHEMBL14568
Compound Name 1-PENTANOL
ChEMBL Synonyms Pentalcohol | Butylcarbinol | Amyl alcohol | Valeric alcohol
Max Phase 0
Trade Names
Molecular Formula C5H12O

Additional synonyms for CHEMBL14568 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCO
Standard InChI InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
Standard InChI Key AMQJEAYHLZJPGS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL14568

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
88.2 88.0888 1.43 3 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
- - 1.35 1.35 0 6 0.52

Structural Alerts

There are 2 structural alerts for CHEMBL14568. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AMQJEAYHLZJPGS-UHFFFAOYSA-N
PubChem SID: 144208305 SID: 17389644 SID: 85148636
Wikipedia 1-Pentanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14568



ACToR 71-41-0
Brenda 6137 45324 1156 52151 2278 1542 113922
ChEBI 44884
eMolecules 481385
EPA CompTox Dashboard DTXSID6021741
FDA SRS M9L931X26Y
Human Metabolome Database HMDB0013036
KEGG Ligand C16834
LipidMaps LMFA05000112
Mcule MCULE-8714292632
Metabolights MTBLC44884
MolPort MolPort-001-783-728
Nikkaji J1.423K
NMRShiftDB 10008652
PDBe PE9
PubChem 6276
PubChem: Thomson Pharma 15321069
SureChEMBL SCHEMBL10668
ZINC ZINC000001687154

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