ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL359965
CHEMBL359965
Compound Name ALLICIN
ChEMBL Synonyms Diallyl Thiosulfinate | Allicin
Max Phase 0
Trade Names
Molecular Formula C6H10OS2

Additional synonyms for CHEMBL359965 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][S+](CC=C)SCC=C
Standard InChI InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
Standard InChI Key JDLKFOPOAOFWQN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL359965

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
162.3 162.0173 1.76 5 17.07 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.13 1.13 0 9 0.45

Structural Alerts

There are 16 structural alerts for CHEMBL359965. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JDLKFOPOAOFWQN-UHFFFAOYSA-N
Wikipedia Allicin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL359965



ACToR 539-86-6
BindingDB 50240948
Brenda 6482
ChEBI 28411
ChemicalBook CB8466037
DrugBank DB11780
eMolecules 31240051
EPA CompTox Dashboard DTXSID6043707
Guide to Pharmacology 2419
Human Metabolome Database HMDB0033963
IBM Patent System 7E32C23A6598406AA8380F53B6D0B362
KEGG Ligand C07600
Metabolights MTBLC28411
MolPort MolPort-006-147-918
Nikkaji J816.011B J71.032F
PubChem 65036
PubChem: Drugs of the Future 12014323
PubChem: Thomson Pharma 15194901
SureChEMBL SCHEMBL2920

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