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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14085
CHEMBL14085
Compound Name 1-HEXANOL
ChEMBL Synonyms Hexalcohol | Hydroxyhexane | Hexyl alcohol | Capric alcohol | Caproalcohol
Max Phase 0
Trade Names
Molecular Formula C6H14O

Additional synonyms for CHEMBL14085 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCO
Standard InChI InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
Standard InChI Key ZSIAUFGUXNUGDI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL14085

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
102.2 102.1045 1.56 4 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
- - 1.86 1.86 0 7 0.53

Structural Alerts

There are 3 structural alerts for CHEMBL14085. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZSIAUFGUXNUGDI-UHFFFAOYSA-N
PubChem SID: 144208533 SID: 144213270 SID: 17389595 SID: 49816810
Wikipedia 1-Hexanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14085



ACToR 71076-86-3 25917-35-5 111-27-3 68603-15-6
Brenda 21612 1214 1983 9540 1412
ChEBI 87393
ChemicalBook CB8461421
eMolecules 508425
EPA CompTox Dashboard DTXSID8021931
FDA SRS 6CP2QER8GS
Human Metabolome Database HMDB0012971
LipidMaps LMFA05000117
Mcule MCULE-4299150163
Metabolights MTBLC87393
MolPort MolPort-001-779-716
Nikkaji J1.987I
NMRShiftDB 10008031
PDBe HE2
PubChem 8103
PubChem: Thomson Pharma 14747434
SureChEMBL SCHEMBL1877
ZINC ZINC000001699882

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