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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL18893
CHEMBL18893
Compound Name
ChEMBL Synonyms Heptan-2-one
Max Phase 0
Trade Names
Molecular Formula C7H14O

Additional synonyms for CHEMBL18893 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC(=O)C
Standard InChI InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
Standard InChI Key CATSNJVOTSVZJV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL18893

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
114.2 114.1045 1.93 4 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 2 0 8 0.51

Structural Alerts

There are 4 structural alerts for CHEMBL18893. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CATSNJVOTSVZJV-UHFFFAOYSA-N
PubChem SID: 144209362 SID: 144213252
Wikipedia 2-Heptanone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL18893



ACToR 29299-43-2 110-43-0
BindingDB 50028842
Brenda 6737 125996 3777
ChEBI 5672
eMolecules 475115
EPA CompTox Dashboard DTXSID5021916
FDA SRS 89VVP1B008
Human Metabolome Database HMDB0003671
IBM Patent System 6040386224A9E86DDD412C7156FB8CE4
KEGG Ligand C08380
LipidMaps LMFA12000004
Mcule MCULE-6017828463
Metabolights MTBLC5672
MolPort MolPort-001-759-309
Nikkaji J5.091A
NMRShiftDB 30000764
PDBe HTX
PubChem 8051
PubChem: Thomson Pharma 15321220
Rhea 5672
SureChEMBL SCHEMBL29364
ZINC ZINC000001531087

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