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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL47100
CHEMBL47100
Compound Name 3-PENTANOL
ChEMBL Synonyms Pentan-3-ol | 3-Pentanol
Max Phase 0
Trade Names
Molecular Formula C5H12O

Additional synonyms for CHEMBL47100 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL47100

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 1.42 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 CHEMBL47100

Compound Cross References

ChemSpider ChemSpider:AQIXEPGDORPWBJ-UHFFFAOYSA-N
Wikipedia 3-Pentanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL47100



ACToR 584-02-1
Brenda 8418 3438
ChEBI 77519
eMolecules 530525
EPA CompTox Dashboard DTXSID8060400
FDA SRS X4ELC182I5
IBM Patent System 1C7B2D9BA3AC89F7157059442DE808BC
Mcule MCULE-5553645045
MolPort MolPort-001-759-257
Nikkaji J2.675A
PubChem 11428
PubChem: Thomson Pharma 14793654
SureChEMBL SCHEMBL5341
ZINC ZINC000001648159

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