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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

Structural Alerts

There are no structural alerts for CHEMBL45425

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

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
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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