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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1047
CHEMBL1047
Compound Name TOCOPHEROL ACETATE
ChEMBL Synonyms ALPHA-TOCOPHEROL ACETATE
Max Phase 0
Trade Names
Molecular Formula C31H52O3

Additional synonyms for CHEMBL1047 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C)c( ...
Download SMILES
Standard InChI InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12- ...
Download InChI
Standard InChI Key ZAKOWWREFLAJOT-CEFNRUSXSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1047

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
472.8 472.3916 9.06 13 35.53 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 1 3 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 10.69 10.69 1 34 0.21

Structural Alerts

There are 5 structural alerts for CHEMBL1047. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZAKOWWREFLAJOT-CEFNRUSXSA-N
PubChem SID: 144205044 SID: 144205117 SID: 144207016 SID: 144213754 SID: 170465444 SID: 29218011 SID: 57264399
Wikipedia Tocopheryl_acetate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1047



ACToR 133-80-2 52225-20-4
Brenda 119117
ChEBI 32321
ChemicalBook CB0459903 CB5241875
DrugBank DB14002
DrugCentral 4195
eMolecules 491649 29534669
EPA CompTox Dashboard DTXSID3021356 DTXSID1031096
FDA SRS A7E6112E4N
IBM Patent System 30BC9D24CB915B2BC685E5311348FAAA
KEGG Ligand C13202
MolPort MolPort-003-928-528
Nikkaji J24.807J
PubChem 86472
PubChem: Thomson Pharma 14809705 16259215
SureChEMBL SCHEMBL22298
ZINC ZINC000004172337

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