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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2269087
CHEMBL2269087
Compound Name 3-OCTANONE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H16O

Additional synonyms for CHEMBL2269087 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC(=O)CC
Standard InChI InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
Standard InChI Key RHLVCLIPMVJYKS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2269087

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
128.2 128.1201 2.55 5 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
- - 2.51 2.51 0 9 0.52

Structural Alerts

There are 4 structural alerts for CHEMBL2269087. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RHLVCLIPMVJYKS-UHFFFAOYSA-N
PubChem SID: 144211525

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2269087



ACToR 106-68-3
Brenda 14948 32074
ChEBI 80946
ChemicalBook CB7727704
eMolecules 475952
EPA CompTox Dashboard DTXSID3041954
FDA SRS 79173B4107
Human Metabolome Database HMDB0031295
IBM Patent System 62DA1D31542CB0266E0E71A57E85E1D4
KEGG Ligand C17145
LipidMaps LMFA12000055
Mcule MCULE-2012071553
Metabolights MTBLC80946
MolPort MolPort-001-769-802
Nikkaji J3.245J
PubChem 246728
PubChem: Thomson Pharma 14818189
Rhea 80946
SureChEMBL SCHEMBL5593
ZINC ZINC000001690036

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