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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

Sources

  • PubChem BioAssays
  • Scientific Literature

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

Structural Alerts

There are no structural alerts for CHEMBL372396

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
EPA CompTox Dashboard DTXSID3025469
FDA SRS DEM9NIT1J4
Human Metabolome Database HMDB06007
IBM Patent System 34D0D70EC47D6CF63296B3D529728C7C
KEGG Ligand C07328
LipidMaps LMFA05000108
Mcule MCULE-7411270401
MolPort MolPort-001-793-103
Nikkaji J2.011G
NMRShiftDB 10008667
PubChem 31260
PubChem: Thomson Pharma 15170401
SureChEMBL SCHEMBL12054
ZINC ZINC000000896830

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