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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL454280
CHEMBL454280
Compound Name 4-HYDROXYNON-2-ENAL
ChEMBL Synonyms 4-Hydroxynonenal
Max Phase 0
Trade Names
Molecular Formula C9H16O2

Additional synonyms for CHEMBL454280 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC(O)\C=C\C=O
Standard InChI InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2 ...
Download InChI
Standard InChI Key JVJFIQYAHPMBBX-FNORWQNLSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL454280

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
156.2 156.115 2.1 6 37.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.31 - 1.9 1.9 0 11 0.36

Structural Alerts

There are 11 structural alerts for CHEMBL454280. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JVJFIQYAHPMBBX-FNORWQNLSA-N
PubChem SID: 144206614 SID: 26754765
Wikipedia 4-Hydroxynonenal

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL454280



ACToR 75899-68-2 29343-52-0 128946-65-6
Atlas 4-hydroxy-2-nonenal
BindingDB 50242402
Brenda 135297 8563 9634 72234 13635 78694 152375 2131 37847 1426 23781
ChEBI 58968
eMolecules 1935227
EPA CompTox Dashboard DTXSID4040395
Guide to Pharmacology 6274
Human Metabolome Database HMDB0004362
LINCS LSM-43066
LipidMaps LMFA06000051
Metabolights MTBLC58968
MolPort MolPort-009-018-546
Nikkaji J34.593H J356.016C
PubChem 5283344
PubChem: Thomson Pharma 15243184
SureChEMBL SCHEMBL3920

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