Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55955
Common Name:	Disulfoton
Systematic Name:	O,O-diethyl S-[2-(ethylsulfanyl)ethyl] dithiophosphate
RefMet Name:	Disulfoton
Synonyms:	O,O-Diethyl S-(2-(ethylthio)ethyl) dithiophosphate; O,O-Diethyl S-(2-ethylmercaptoethyl) dithiophosphate; Phosphorodithioic acid, O,O-diethyl S-(2-(ethylthio)ethyl) ester; S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate [PubChem Synonyms]
Exact Mass:	274.0285 (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:	C8H19O2PS3
InChIKey:	DOFZAZXDOSGAJZ-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic dithiophosphoric acids and derivatives
ClassyFire subclass:	Dithiophosphate O-esters
ClassyFire direct parent:	Dithiophosphate O-esters
Massbank MS spectra:	View MS spectra
SMILES:	CCOP(=S)(OCC)SCCSCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3118
CHEBI ID:	38661
HMDB ID:	HMDB0251486
EPA CompTox DB:	DTXCID702018
Plant Metabolite Hub(Pmhub):	MS000026562

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	9
van der Waals Molecular volume:	239.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	18.46 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	5.84
Molar Refractivity:	75.67
Fraction sp3 Carbons:	1.00
sp3 Carbons:	8

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.