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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL450072
CHEMBL450072
Compound Name 2-NONENAL
ChEMBL Synonyms 2-Nonenal | (E)-2-Nonenal
Max Phase 0
Trade Names
Molecular Formula C9H16O

Additional synonyms for CHEMBL450072 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC\C=C\C=O
Standard InChI InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+
Standard InChI Key BSAIUMLZVGUGKX-BQYQJAHWSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL450072

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
140.2 140.1201 3.2 6 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
- - 3.32 3.32 0 10 0.31

Structural Alerts

There are 13 structural alerts for CHEMBL450072. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BSAIUMLZVGUGKX-BQYQJAHWSA-N
PubChem SID: 144211132
Wikipedia 2-Nonenal

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL450072



ACToR 18829-56-6 30551-15-6 60784-31-8 2463-53-8
Brenda 153276 39163 63223 13208 2372 39170 174903
eMolecules 492404
EPA CompTox Dashboard DTXSID0047086
FDA SRS 8VEO649985
LipidMaps LMFA06000041
MolPort MolPort-001-792-108
Nikkaji J110.528K J59.356G
PubChem 5283335
PubChem: Thomson Pharma 14940581
SureChEMBL SCHEMBL102464
ZINC ZINC000001571215

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