Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55032
Common Name:	Isoxathion
Systematic Name:	O,O-diethyl O-(5-phenyl-1,2-oxazol-3-yl) phosphorothionate
RefMet Name:	Isoxathion
Synonyms:	Isoxathion; Karphos; O,O-Diethyl O-(3-(5-phenyl)-1,2-isoxazolyl)phosphorothionate; O,O-Diethyl O-(5-phenyl-3-isoxazolyl) phosphorothioate; O,O-diethyl O-(5-phenylisoxazol-3-yl) thiophosphate [PubChem Synonyms]
Exact Mass:	313.0538 (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:	C13H16NO4PS
InChIKey:	SDMSCIWHRZJSRN-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic thiophosphoric acids and derivatives
ClassyFire subclass:	Thiophosphoric acid esters
ClassyFire direct parent:	Aryl thiophosphates
Massbank MS spectra:	View MS spectra
SMILES:	CCOP(=S)(OCC)Oc1cc(c2ccccc2)on1
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	29307
CHEBI ID:	34801
EPA CompTox DB:	DTXCID8022080
Plant Metabolite Hub(Pmhub):	MS000023820

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.