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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2228376
CHEMBL2228376
Compound Name NONANAL
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H18O

Additional synonyms for CHEMBL2228376 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCC=O
Standard InChI InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3
Standard InChI Key GYHFUZHODSMOHU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2228376

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
142.2 142.1358 2.94 7 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
- - 3.46 3.46 0 10 0.39

Structural Alerts

There are 12 structural alerts for CHEMBL2228376. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GYHFUZHODSMOHU-UHFFFAOYSA-N
PubChem SID: 144213908

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2228376



ACToR 75718-12-6 124-19-6
Brenda 9497 2091 140429 106879 8414
ChEBI 84268
eMolecules 508534
EPA CompTox Dashboard DTXSID9021639
FDA SRS 2L2WBY9K6T
Human Metabolome Database HMDB0059835
IBM Patent System 2AD7DF298D9775520649A6F368F49856
LipidMaps LMFA06000040
Metabolights MTBLC84268
MolPort MolPort-001-783-881
Nikkaji J5.547F
PubChem 31289
PubChem: Thomson Pharma 14891580
SureChEMBL SCHEMBL22860
ZINC ZINC000001686990

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