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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 Hydroxyhexane | Capric alcohol | Caproalcohol | Hexalcohol | Hexyl alcohol
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

Structural Alerts

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

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 1.88 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 0.54

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
ChEBI 87393
DSSTox DTXSID8021931
eMolecules 508425
FDA SRS 6CP2QER8GS
Human Metabolome Database HMDB12971
Mcule MCULE-4299150163
MolPort MolPort-001-779-716
Nikkaji J1.987I
NMRShiftDB 10008031
PDBe HE2
PubChem 8103
PubChem: Thomson Pharma 14747434
SureChEMBL SCHEMBL1877
ZINC ZINC01699882

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