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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45065
CHEMBL45065
Compound Name 2-PENTANOL
ChEMBL Synonyms 2-Pentanol | Pentan-2-ol
Max Phase 0
Trade Names
Molecular Formula C5H12O

Additional synonyms for CHEMBL45065 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(C)O
Standard InChI InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3
Standard InChI Key JYVLIDXNZAXMDK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL45065

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 1.35 2 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
- - 1.19 1.19 0 6 0.54

Structural Alerts

There are no structural alerts for CHEMBL45065

Compound Cross References

ChemSpider ChemSpider:JYVLIDXNZAXMDK-UHFFFAOYSA-N
Wikipedia 2-Pentanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45065



ACToR 113244-42-1 6032-29-7 51000-78-3 31087-44-2 50858-14-5 26184-62-3
Brenda 174762 170052 11148 2329 49341
ChEBI 77518
eMolecules 530523
EPA CompTox Dashboard DTXSID3052721
Human Metabolome Database HMDB0031599
IBM Patent System 2797340BED70D89E3B7B973705CA8075
Mcule MCULE-8205906299
Metabolights MTBLC77518
MolPort MolPort-001-793-108
Nikkaji J9.802G
NMRShiftDB 20096922
PubChem 22386
PubChem: Thomson Pharma 15321068
SureChEMBL SCHEMBL14956

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