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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL447944
CHEMBL447944
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H18O

Additional synonyms for CHEMBL447944 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CCC=C(C)C)CC=O
Standard InChI InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1 ...
Download InChI
Standard InChI Key NEHNMFOYXAPHSD-UHFFFAOYSA-N

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL447944

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
154.3 154.1358 3.02 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
- - 3.3 3.3 0 11 0.44

Structural Alerts

There are 8 structural alerts for CHEMBL447944. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NEHNMFOYXAPHSD-UHFFFAOYSA-N
PubChem SID: 144211512
Wikipedia Citronellal

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL447944



ACToR 5949-05-3 106-23-0 8000-29-1 2385-77-5
Brenda 104746 9129
ChEBI 47856
eMolecules 493790
EPA CompTox Dashboard DTXSID3041790
Guide to Pharmacology 6300
Human Metabolome Database HMDB0035841
IBM Patent System 416C3D14C199672F28F3405671183E26
KEGG Ligand C17384
Metabolights MTBLC47856
MolPort MolPort-001-787-552
Nikkaji J3.239E
NMRShiftDB 20096794
PubChem 7794
PubChem: Thomson Pharma 15388600
SureChEMBL SCHEMBL29275

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