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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL285323
CHEMBL285323
Compound Name METHYL ISOBUTYL KETONE
ChEMBL Synonyms METHYL ISOBUTYL KETONE
Max Phase 0
Trade Names
Molecular Formula C6H12O

Additional synonyms for CHEMBL285323 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CC(=O)C
Standard InChI InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
Standard InChI Key NTIZESTWPVYFNL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL285323

Molecule Features

CHEMBL285323 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov METHYL ISOBUTYL KETONE
The Cochrane Collaboration METHYL ISOBUTYL KETONE

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
100.2 100.0888 1.62 2 17.07 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.33 1.33 0 7 0.52

Structural Alerts

There are 2 structural alerts for CHEMBL285323. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NTIZESTWPVYFNL-UHFFFAOYSA-N
PubChem SID: 144208306 SID: 17389603

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL285323



ACToR 108-10-1
Brenda 172774 27256 12372
ChEBI 82344
ChemicalBook CB8691781
eMolecules 475113
EPA CompTox Dashboard DTXSID5021889
FDA SRS U5T7B88CNP
Human Metabolome Database HMDB0002939
IBM Patent System CBC9A8239994A3D84051745B4D432149
KEGG Ligand C19263
LipidMaps LMFA12000033
Mcule MCULE-2172909634
MolPort MolPort-001-789-273
Nikkaji J2.861D
NMRShiftDB 10008781
PubChem 7909
PubChem: Thomson Pharma 15315374
SureChEMBL SCHEMBL15458
ZINC ZINC000001482107

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