Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55958
Common Name:	Ethoprophos
Systematic Name:	O-ethyl S,S-dipropyl phosphorodithioate
Synonyms:	Ethoprop; O-ethyl S,S-dipropyl dithiophosphate; Phosphorodithioic acid, O-ethyl S,S-dipropyl ester [PubChem Synonyms]
Exact Mass:	242.0564 (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:	C8H19O2PS2
InChIKey:	VJYFKVYYMZPMAB-UHFFFAOYSA-N
ClassyFire superclass:	Organophosphorus compounds
ClassyFire class:	Organothiophosphorus compounds
ClassyFire subclass:	Organothiophosphorus compounds
ClassyFire direct parent:	Aliphatic acyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CCCSP(=O)(OCC)SCCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3289
CHEBI ID:	38665
HMDB ID:	HMDB0252020
EPA CompTox DB:	DTXCID2012611
Plant Metabolite Hub(Pmhub):	MS000002585

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.