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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1081721
CHEMBL1081721
Compound Name CITRONELLAL
ChEMBL Synonyms Citronellal
Max Phase 0
Trade Names
Molecular Formula C10H18O

Additional synonyms for CHEMBL1081721 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](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-SNVBAGLBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1081721

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 2.96 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 CHEMBL1081721. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NEHNMFOYXAPHSD-SNVBAGLBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1081721



ChEBI 299
eMolecules 499838
EPA CompTox Dashboard DTXSID6044482
Human Metabolome Database HMDB0035820 HMDB0035842
IBM Patent System C0BEC7500BCB03B0BECA53265CA51305
KEGG Ligand C09848
LipidMaps LMPR0102010007
Metabolights MTBLC299
Nikkaji J43.580E
PubChem 75427
PubChem: Thomson Pharma 16946807
SureChEMBL SCHEMBL457495
ZINC ZINC000001531600

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