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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL366603
CHEMBL366603
Compound Name DIALLYLDISULFIDE
ChEMBL Synonyms 3-Allyldisulfanyl-Propene | Diallyl Disulfide | Diallyldisulfide
Max Phase 0
Trade Names
Molecular Formula C6H10S2

Additional synonyms for CHEMBL366603 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C=CCSSCC=C
Standard InChI InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
Standard InChI Key PFRGXCVKLLPLIP-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL366603

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
146.3 146.0224 2.62 5 50.6 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.5 3.5 0 8 0.34

Structural Alerts

There are 14 structural alerts for CHEMBL366603. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PFRGXCVKLLPLIP-UHFFFAOYSA-N
PubChem SID: 144212495 SID: 26749293 SID: 88992
Wikipedia Diallyl_disulfide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL366603



ACToR 73807-55-3 2179-57-9
BindingDB 50318453
ChEBI 4488
eMolecules 497271
EPA CompTox Dashboard DTXSID9035206
FDA SRS 5HI47O6OA7
Human Metabolome Database HMDB33966
IBM Patent System 42058F580CB6AC9F25CF652305E45D1D
KEGG Ligand C08369
Mcule MCULE-7486690483
Nikkaji J1.800G
PubChem 16590
PubChem: Thomson Pharma 15146792
SureChEMBL SCHEMBL93944
ZINC ZINC01531082

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