Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56023
Common Name:	Phosphamidon
Systematic Name:	2-chloro-3-(diethylamino)-1-methyl-3-oxoprop-1-en-1-yl dimethyl phosphate
Synonyms:	2-Chloro-2-dimethylcarbamoyl-1-methylvinyl dimethyl phosphate; 2-Chloro-3-dimethoxyphosphinoyloxy-N,N-diethylbut-2-enamide; O,O-Dimethyl O-(2-chloro-2-(N,N-diethylcarbamoyl)-1-methylvinyl) phosphate; Phosphoric acid, 2-chloro-3-(diethylamino)-1-methyl-3-oxo-1-propenyl dimethyl ester [PubChem Synonyms]
Exact Mass:	299.0689 (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:	C10H19ClNO5P
InChIKey:	RGCLLPNLLBQHPF-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic phosphoric acids and derivatives [C0000402]
ClassyFire subclass:	Phosphate esters [C0000408]
ClassyFire direct parent:	Dialkyl phosphates [C0003459]
Massbank MS spectra:	View MS spectra
SMILES:	CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3032604
CHEBI ID:	38832
HMDB ID:	HMDB0243647
EPA CompTox DB:	DTXCID201156
Plant Metabolite Hub(Pmhub):	MS000001797

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	266.27 Å3 molecule-1
Toplogical Polar Sufrace Area:	65.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	3.31
Molar Refractivity:	70.17
Fraction sp3 Carbons:	0.70
sp3 Carbons:	7

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