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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

Structural Alerts

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

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

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 30551-15-6 18829-56-6 60784-31-8 2463-53-8
eMolecules 492404
FDA SRS 8VEO649985
MolPort MolPort-001-792-108
Nikkaji J110.528K J59.356G
PubChem 5283335
PubChem: Thomson Pharma 14940581
SureChEMBL SCHEMBL102464

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