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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2228373
CHEMBL2228373
Compound Name DODECANAL
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H24O

Additional synonyms for CHEMBL2228373 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCC=O
Standard InChI InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2, ...
Download InChI
Standard InChI Key HFJRKMMYBMWEAD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2228373

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
184.3 184.1827 4.11 10 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
- - 4.99 4.99 0 13 0.37

Structural Alerts

There are 15 structural alerts for CHEMBL2228373. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HFJRKMMYBMWEAD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2228373



ACToR 112-54-9
Brenda 175744 156864 106465 49176 1971 29274 164319 11140
ChEBI 27836
eMolecules 524736
EPA CompTox Dashboard DTXSID6021589
FDA SRS C42O120SEF
Human Metabolome Database HMDB0033933
IBM Patent System 23462DDB57F488C9AE005BF96D045A1A
KEGG Ligand C02278
LipidMaps LMFA06000071
Mcule MCULE-3814557174
Metabolights MTBLC27836
MolPort MolPort-001-784-297
Nikkaji J22.116C
NMRShiftDB 10008948
PubChem 8194
PubChem: Thomson Pharma 15188839
Rhea 27836
SureChEMBL SCHEMBL75196
ZINC ZINC000001529404

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