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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2228377
CHEMBL2228377
Compound Name DECANAL
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H20O

Additional synonyms for CHEMBL2228377 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCC=O
Standard InChI InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
Standard InChI Key KSMVZQYAVGTKIV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2228377

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
156.3 156.1514 3.33 8 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
- - 3.97 3.97 0 11 0.39

Structural Alerts

There are 14 structural alerts for CHEMBL2228377. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KSMVZQYAVGTKIV-UHFFFAOYSA-N
PubChem SID: 144212973

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2228377



ACToR 112-81-2 112-31-2
Brenda 49932 23202 779 20698 135985 164288 5580 29272
ChEBI 31457
ChemicalBook CB2208008
eMolecules 488843
EPA CompTox Dashboard DTXSID4021553
FDA SRS 31Z90Q7KQJ
Human Metabolome Database HMDB0011623
IBM Patent System 895BDEBF2B44F5668509B8E85FDF86A6
KEGG Ligand C12307
LipidMaps LMFA06000052
Metabolights MTBLC31457
MolPort MolPort-001-769-696
Nikkaji J2.888F
NMRShiftDB 20202084
PDBe 8YP
PubChem 8175
PubChem: Thomson Pharma 14891663
Rhea 31457
SureChEMBL SCHEMBL2540
ZINC ZINC000001693270

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