Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43307
Common Name:	Mequitazine
Systematic Name:	10-{1-azabicyclo[2.2.2]octan-3-ylmethyl}-10H-phenothiazine
Synonyms:	[PubChem Synonyms]
Exact Mass:	322.1504 (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:	C20H22N2S
InChIKey:	HOKDBMAJZXIPGC-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzothiazines [C0000309]
ClassyFire subclass:	Phenothiazines [C0000310]
ClassyFire direct parent:	Phenothiazines [C0000310]
SMILES:	c1ccc2c(c1)N(CC1CN3CCC1CC3)c1ccccc1S2
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4066
CHEBI ID:	212175
HMDB ID:	HMDB0015204
KEGG ID:	C12755
Chemspider ID:	3926
EPA CompTox DB:	DTXCID303262
Plant Metabolite Hub(Pmhub):	MS000023161

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	6
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	291.83 Å3 molecule-1
Toplogical Polar Sufrace Area:	6.48 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	5.77
Molar Refractivity:	98.63
Fraction sp3 Carbons:	0.40
sp3 Carbons:	8

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