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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL18104
CHEMBL18104
Compound Name HEPTANAL
ChEMBL Synonyms Heptanal | Heptaldehyde
Max Phase 0
Trade Names
Molecular Formula C7H14O

Additional synonyms for CHEMBL18104 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCC=O
Standard InChI InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
Standard InChI Key FXHGMKSSBGDXIY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL18104

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
114.2 114.1045 2.31 5 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
- - 2.44 2.44 0 8 0.4

Structural Alerts

There are 10 structural alerts for CHEMBL18104. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FXHGMKSSBGDXIY-UHFFFAOYSA-N
PubChem SID: 144209371 SID: 144213096 SID: 17389664
Wikipedia Heptanal

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL18104



ACToR 111-71-7
BindingDB 50028829
Brenda 30067 1411 4017 7250 36623 30237 16588
ChEBI 34787
eMolecules 530175
EPA CompTox Dashboard DTXSID0021597
FDA SRS 92N104S3HF
Human Metabolome Database HMDB0031475
IBM Patent System EA31BD2EEF67BAE3CD91464A23478947
KEGG Ligand C14390
LipidMaps LMFA06000001
Mcule MCULE-5251820425
MolPort MolPort-001-769-756
Nikkaji J5.520D
NMRShiftDB 20097588
PubChem 8130
PubChem: Thomson Pharma 15146472
Rhea 34787
SureChEMBL SCHEMBL22542 SCHEMBL17181651
ZINC ZINC000001577197

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