Summary

IMPPAT Phytochemical identifier: IMPHY007134

Phytochemical name: Allicin

Synonymous chemical names:
allicin, diallyl thiosulfinate, diallyl thiosulfinate

External chemical identifiers:
CID:65036, ChEMBL:CHEMBL359965, ChEBI:28411, FDASRS:3C39BY17Y6, SureChEMBL:SCHEMBL2920, MolPort-006-147-918

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Chemical structure information

SMILES:
C=CCSS(=O)CC=C

InChI:
InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2

InChIKey:
JDLKFOPOAOFWQN-UHFFFAOYSA-N

DeepSMILES:
C=CCSS=O)CC=C

Functional groups:
C=CC, CSS(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Thiosulfinic acid esters

NP-Likeness score: 1.66

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Chemical structure download