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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL372396
CHEMBL372396
Compound Name 3-METHYLBUTANOL
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H12O

Additional synonyms for CHEMBL372396 found using NCI Chemical Identifier Resolver

Compound Representations

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

Structural Alerts

There are no structural alerts for CHEMBL372396

Alternate Forms of Compound in ChEMBL


CHEMBL372396

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 1.22 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

Compound Cross References

ChemSpider ChemSpider:PHTQWCKDNZKARW-UHFFFAOYSA-N
PubChem SID: 144212676
Wikipedia Isoamyl_alcohol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL372396



ACToR 6423-06-9 123-51-3
ChEBI 15837
DrugBank DB02296
eMolecules 494081
FDA SRS DEM9NIT1J4
Human Metabolome Database HMDB06007
IBM Patent System 34D0D70EC47D6CF63296B3D529728C7C
KEGG Ligand C07328
Mcule MCULE-7411270401
MolPort MolPort-001-793-103
Nikkaji J2.011G
NMRShiftDB 10008667
PubChem 31260
PubChem: Thomson Pharma 15170401
SureChEMBL SCHEMBL12054
ZINC ZINC00896830

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