Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55943
Common Name:	Pyridaben
Systematic Name:	2-tert-butyl-5-[(4-tert-butylbenzyl)thio]-4-chloropyridazin-3(2H)-one
RefMet Name:	Pyridaben
Synonyms:	4-chloro-2-(1,1-dimethylethyl)-5-(((4-(1,1-dimethylethyl)phenyl)methyl)thio)-3(2H)-pyridazinone; Sanmite; pyridaben [PubChem Synonyms]
Exact Mass:	364.1376 (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:	C19H25ClN2OS
InChIKey:	DWFZBUWUXWZWKD-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylpropanes [C0002811]
ClassyFire direct parent:	Phenylpropanes [C0002811]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)(C)c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91754
CHEBI ID:	38626
HMDB ID:	HMDB0256960
KEGG ID:	C18614
EPA CompTox DB:	DTXCID3012573
Plant Metabolite Hub(Pmhub):	MS000001742

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	5
van der Waals Molecular volume:	339.41 Å3 molecule-1
Toplogical Polar Sufrace Area:	34.89 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	6.14
Molar Refractivity:	103.31
Fraction sp3 Carbons:	0.47
sp3 Carbons:	9

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