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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 2.88 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 163739 3012 4013 104744 25246 108237
ChEBI 16980
ChemicalBook CB8364074
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-001-783-112
Nikkaji J2.026E J3.073B
NMRShiftDB 10016285
PDBe GRQ
PubChem 638011
PubChem: Thomson Pharma 15146888
Rhea 16980
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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