RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136644
RefMet name	Captafol
Systematic name	2-[(1,1,2,2-tetrachloroethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
Synonyms	PubChem Synonyms
Exact mass	346.910813 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C10H9Cl4NO2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	45028 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2
InChIKey	JHRWWRDRBPCWTF-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1=CCC2C(C1)C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Isoindolines
Sub Class	Isoindolines
Distribution of Captafol in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Captafol
External Links
Pubchem CID	17038
ChEBI ID	81938
KEGG ID	C18754
HMDB ID	HMDB0031669
Chemspider ID	16139
EPA CompTox	DTXCID60242
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)