Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37834
Common Name:	Aminoparathion
Systematic Name:	4-aminophenyl ethyl ethoxy(sulfanylidene)phosphonite
Synonyms:	[PubChem Synonyms]
Exact Mass:	261.0589 (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:	C10H16NO3PS
InChIKey:	XIZOTXGJXSTQDI-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic thiophosphoric acids and derivatives [C0001303]
ClassyFire subclass:	Thiophosphoric acid esters [C0001572]
ClassyFire direct parent:	Phenyl thiophosphates [C0004748]
SMILES:	CCOP(=S)(OCC)Oc1ccc(cc1)N
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	220
CHEBI ID:	2657
HMDB ID:	HMDB0001504
KEGG ID:	C06605
Chemspider ID:	215
METLIN ID:	6284
MetaCyc ID:	AMINO-PARATHION
EPA CompTox DB:	DTXCID40113284
Plant Metabolite Hub(Pmhub):	MS000019246

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