Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56228
Common Name:	Pymetrozine
Systematic Name:	6-methyl-4-{[(1E)-pyridin-3-ylmethylene]amino}-4,5-dihydro-1,2,4-triazin-3(2H)-one
RefMet Name:	Pymetrozine
Synonyms:	(E)-4,5-dihydro-6-methyl-4-((3-pyridinylmethylene)amino)-1,2,4-triazin-3(2H)-one; Pymetrozine [PubChem Synonyms]
Exact Mass:	217.0964 (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:	C10H11N5O
InChIKey:	QHMTXANCGGJZRX-WUXMJOGZSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Triazines [C0000098]
ClassyFire subclass:	1,2,4-triazines [C0004107]
ClassyFire direct parent:	1,2,4-triazines [C0004107]
Massbank MS spectra:	View MS spectra
SMILES:	CC1=NNC(=O)N(C1)/N=C/c1cccnc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9576037
CHEBI ID:	39311
HMDB ID:	HMDB0256932
KEGG ID:	C18590
EPA CompTox DB:	DTXCID201049435
Plant Metabolite Hub(Pmhub):	MS000002149

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	193.89 Å3 molecule-1
Toplogical Polar Sufrace Area:	69.95 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	1.10
Molar Refractivity:	60.67
Fraction sp3 Carbons:	0.20
sp3 Carbons:	2

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