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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45425
CHEMBL45425
Compound Name 2-HEXANOL
ChEMBL Synonyms 2-Hexanol | Hexan-2-ol
Max Phase 0
Trade Names
Molecular Formula C6H14O

Additional synonyms for CHEMBL45425 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(C)O
Standard InChI InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3
Standard InChI Key QNVRIHYSUZMSGM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL45425

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 1.8 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
- - 1.7 1.7 0 7 0.58

Structural Alerts

There are no structural alerts for CHEMBL45425

Compound Cross References

ChemSpider ChemSpider:QNVRIHYSUZMSGM-UHFFFAOYSA-N
Wikipedia 2-Hexanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45425



ACToR 626-93-7 20281-86-1 52019-78-0 69203-06-1 37769-60-1 26549-24-6
ChEBI 88370
eMolecules 480317
Human Metabolome Database HMDB61886
IBM Patent System 779E8F4D4E8E09EC19A7662CE0AAF6D9
LipidMaps LMFA05000467
Mcule MCULE-6558228722
MolPort MolPort-001-759-238
Nikkaji J1.693D
NMRShiftDB 10016635
PubChem 12297
PubChem: Thomson Pharma 15297002
SureChEMBL SCHEMBL15074

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