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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1329004
CHEMBL1329004
Compound Name CANTHAXANTHIN
ChEMBL Synonyms E161g
Max Phase 0
Trade Names
Molecular Formula C40H52O2

Additional synonyms for CHEMBL1329004 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)\C=C ...
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Standard InChI InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25 ...
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Standard InChI Key FDSDTBUPSURDBL-DKLMTRRASA-N

Alternate Forms of Compound in ChEMBL


CHEMBL1329004

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
564.8 564.3967 10 10 34.14 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 2 2 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 9.53 9.53 0 42 0.25

Structural Alerts

There are 9 structural alerts for CHEMBL1329004. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FDSDTBUPSURDBL-DKLMTRRASA-N
PubChem SID: 144205086 SID: 26749913
Wikipedia Canthaxanthin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1329004



ACToR 514-78-3
ChEBI 3362
eMolecules 18597738
EPA CompTox Dashboard DTXSID0022727
FDA SRS 4C3C6403MU
Human Metabolome Database HMDB03154
KEGG Ligand C08583
MolPort MolPort-004-964-306
Nikkaji J6.290A
PDBe 45D
PubChem 5281227
PubChem: Drugs of the Future 12013871
PubChem: Thomson Pharma 14935368
SureChEMBL SCHEMBL19618
ZINC ZINC17653971

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