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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 Diallyldisulfide | 3-Allyldisulfanyl-Propene | Diallyl Disulfide
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

Structural Alerts

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

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

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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