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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1080997
CHEMBL1080997
Compound Name CITRAL
ChEMBL Synonyms Citral
Max Phase 0
Trade Names
Molecular Formula C10H16O

Additional synonyms for CHEMBL1080997 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CCC\C(=C\C=O)\C)C
Standard InChI InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H ...
Download InChI
Standard InChI Key WTEVQBCEXWBHNA-JXMROGBWSA-N

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1080997

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
152.2 152.1201 3.19 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
- - 3.13 3.13 0 11 0.34

Structural Alerts

There are 10 structural alerts for CHEMBL1080997. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WTEVQBCEXWBHNA-JXMROGBWSA-N
PubChem SID: 17389098 SID: 26753054
Wikipedia Citral

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1080997



ACToR 250599-19-0
Brenda 3012 4013 104744 25246 108237
ChEBI 16980
eMolecules 493765
FDA SRS 758ZMW724E
Guide to Pharmacology 6327
Human Metabolome Database HMDB0035078 HMDB0035092
KEGG Ligand C01499
LipidMaps LMPR0102010003
Mcule MCULE-9879493059
Metabolights MTBLC16980
MolPort MolPort-003-909-614 MolPort-001-783-112
Nikkaji J2.026E J3.073B
NMRShiftDB 10016285
PubChem 638011
PubChem: Thomson Pharma 15146888
SureChEMBL SCHEMBL23073
ZINC ZINC000001529208

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