Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53403
Common Name:	Quinalphos
Systematic Name:	O,O-diethyl O-quinoxalin-2-yl phosphorothioate
RefMet Name:	Quinalphos
Synonyms:	Bayrusil; Diethyl O-(2-quinoxalyl) phosphorothioate; Diethyl O-(quinoxalin-2-yl) thiophosphate; O,O-diethyl O-quinoxalin-2-yl thiophosphate; Phosphorothioic acid, O,O-diethyl O-(2-quinoxalinyl) ester; Quinalphos [PubChem Synonyms]
Exact Mass:	298.0541 (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:	C12H15N2O3PS
InChIKey:	JYQUHIFYBATCCY-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Diazanaphthalenes
ClassyFire subclass:	Benzodiazines
ClassyFire direct parent:	Quinoxalines
Massbank MS spectra:	View MS spectra
SMILES:	CCOP(=S)(OCC)Oc1cnc2ccccc2n1
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:	26124
CHEBI ID:	8712
HMDB ID:	HMDB0257033
EPA CompTox DB:	DTXCID904291
Plant Metabolite Hub(Pmhub):	MS000001725

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	243.15 Å3 molecule-1
Toplogical Polar Sufrace Area:	53.47 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	4.53
Molar Refractivity:	78.91
Fraction sp3 Carbons:	0.33
sp3 Carbons:	4

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.