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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL280331
CHEMBL280331
Compound Name HEXANAL
ChEMBL Synonyms Hexanal
Max Phase 0
Trade Names
Molecular Formula C6H12O

Additional synonyms for CHEMBL280331 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC=O
Standard InChI InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
Standard InChI Key JARKCYVAAOWBJS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL280331

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
100.2 100.0888 1.77 4 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
- - 1.93 1.93 0 7 0.39

Structural Alerts

There are 9 structural alerts for CHEMBL280331. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JARKCYVAAOWBJS-UHFFFAOYSA-N
PubChem SID: 144209131 SID: 144213659
Wikipedia Hexanal

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL280331



ACToR 66-25-1
BindingDB 50028824
Brenda 32247 7207 94312 3217 175547 6132 6115 61276 628 39395 7164 11257 20414
ChEBI 88528
ChemicalBook CB9854088
eMolecules 479058
EPA CompTox Dashboard DTXSID2021604
FDA SRS 9DC2K31JJQ
Human Metabolome Database HMDB0005994
IBM Patent System D2FAECF155726F2C2E847589060FA89A
LipidMaps LMFA06000109
Metabolights MTBLC88528
MolPort MolPort-001-769-760
Nikkaji J1.409E
PubChem 6184
PubChem: Thomson Pharma 15237746
Rhea 88528
SureChEMBL SCHEMBL22263
ZINC ZINC000001641021

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