RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199929
RefMet name	Isoxathion
Systematic name	O,O-diethyl O-(5-phenyl-1,2-oxazol-3-yl) phosphorothionate
Synonyms	PubChem Synonyms
Exact mass	313.053765 (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	C13H16NO4PS	View other entries in RefMet with this formula
Molecular descriptors
Molfile	55032 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	SDMSCIWHRZJSRN-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCOP(=S)(OCC)Oc1cc(c2ccccc2)on1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Organic thiophosphoric acids
Sub Class	Thiophosphoric acid esters
Distribution of Isoxathion 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 Isoxathion
External Links
Pubchem CID	29307
ChEBI ID	34801
EPA CompTox	DTXCID8022080
Spectral data for Isoxathion standards
MassBank(EU)	View MS spectra