Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55922
Common Name:	Azinphos-ethyl
Systematic Name:	O,O-diethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate
RefMet Name:	Azinphos-ethyl
Synonyms:	3,4-Dihydro-4-oxo-3-benzotriazinylmethyl O,O-diethyl phosphorodithioate; Azinphos ethyl; Ethyl azinphos; Gusathion; O,O-Diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) phosphorodithioate; Phosphorodithioic acid, O,O-diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester [PubChem Synonyms]
Exact Mass:	345.0371 (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:	C12H16N3O3PS2
InChIKey:	RQVGAIADHNPSME-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzo-1,2,3-triazines [C0004659]
ClassyFire subclass:	Benzotriazine organothiophosphates [C0004660]
ClassyFire direct parent:	Benzotriazine organothiophosphates [C0004660]
Massbank MS spectra:	View MS spectra
SMILES:	CCOP(=S)(OCC)SCn1c(=O)c2ccccc2nn1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	17531
CHEBI ID:	38587
HMDB ID:	HMDB0248806
KEGG ID:	C18644
EPA CompTox DB:	DTXCID3017498
Plant Metabolite Hub(Pmhub):	MS000002509

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	272.66 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.24 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	4.90
Molar Refractivity:	90.24
Fraction sp3 Carbons:	0.42
sp3 Carbons:	5

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