Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56054
Common Name:	Pyridaphenthion
Systematic Name:	O,O-diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) phosphorothioate
RefMet Name:	Pyridaphenthion
Synonyms:	O,O-diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) thiophosphate; Phosphorothioic acid, O-(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl) O,O-diethyl ester [PubChem Synonyms]
Exact Mass:	340.0647 (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:	C14H17N2O4PS
InChIKey:	CXJSOEPQXUCJSA-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)Oc1ccc(=O)n(c2ccccc2)n1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8381
CHEBI ID:	38881
KEGG ID:	C18762
EPA CompTox DB:	DTXCID0022355
Plant Metabolite Hub(Pmhub):	MS000001739

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.