RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136720
RefMet name	Fenitrothion
Systematic name	methyl 3-methyl-4-nitrophenyl methoxy(sulfanylidene)phosphonite
Synonyms	PubChem Synonyms
Exact mass	277.017384 (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	C9H12NO5PS	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49608 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3
InChIKey	ZNOLGFHPUIJIMJ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cc(ccc1[N+](=O)[O-])OP(=S)(OC)OC 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 Fenitrothion 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 Fenitrothion
External Links
Pubchem CID	31200
ChEBI ID	34757
KEGG ID	C14442
HMDB ID	HMDB0041893
Chemspider ID	28941
MetaCyc ID	CPD-8975
EPA CompTox	DTXCID2012613
Spectral data for Fenitrothion standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)