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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 | SID17389098 | SID26753054
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

Clinical Trials for Compound

Number of clinical trials registered at clinicaltrials.gov

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 #Ro5 Violations #Rotatable Bonds Ro3 Med Chem Friendly Molecular Species
152.2 152.1201 3.19 0 4 No No -


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms Num Alerts QED Weighted
- - 3.13 3.13 0 11 3 0.34

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



KEGG Ligand C01499
ChEBI 16980
ZINC ZINC01529208
eMolecules 493765
FDA SRS 758ZMW724E
Human Metabolome Database HMDB35078
PubChem: Thomson Pharma 15146888
PubChem 638011
Mcule MCULE-9879493059

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