Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45028
Common Name:	Captafol
Systematic Name:	2-[(1,1,2,2-tetrachloroethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
RefMet Name:	Captafol
Synonyms:	[PubChem Synonyms]
Exact Mass:	346.9108 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H9Cl4NO2S
InChIKey:	JHRWWRDRBPCWTF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Isoindoles and derivatives [C0001819]
ClassyFire subclass:	Isoindolines [C0002496]
ClassyFire direct parent:	Isoindolones [C0001820]
MoNA MS spectra:	View MS spectra
SMILES:	C1=CCC2C(C1)C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	17038
HMDB ID:	HMDB0031669
KEGG ID:	C18754
Chemspider ID:	16139
EPA CompTox DB:	DTXCID60242
Plant Metabolite Hub(Pmhub):	MS000026721

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y