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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 Amyl alcohol | Pentalcohol | Butylcarbinol | 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 1.17 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 0.51

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 45324 6137 1156 2278 52151 1542 113922
ChEBI 44884
ChemicalBook CB7158872
eMolecules 481385
EPA CompTox Dashboard DTXSID6021741
FDA SRS M9L931X26Y
Human Metabolome Database HMDB0013036
KEGG Ligand C16834
LipidMaps LMFA05000112
Mcule MCULE-8714292632
Metabolights MTBLC44884
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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