Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37934
Common Name:	Diphenhydramine
Systematic Name:	[2-(diphenylmethoxy)ethyl]dimethylamine
RefMet Name:	Diphenhydramine
Synonyms:	[PubChem Synonyms]
Exact Mass:	255.1623 (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:	C17H21NO
InChIKey:	ZZVUWRFHKOJYTH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
ClassyFire direct parent:	Diphenylmethanes [C0000369]
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)CCOC(c1ccccc1)c1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3100
CHEBI ID:	4636
HMDB ID:	HMDB0001927
KEGG ID:	C06960
Chemspider ID:	2989
METLIN ID:	2312
MetaCyc ID:	CPD-10890
EPA CompTox DB:	DTXCID802949
Plant Metabolite Hub(Pmhub):	MS000000575

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	260.09 Å3 molecule-1
Toplogical Polar Sufrace Area:	12.47 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	3.92
Molar Refractivity:	80.21
Fraction sp3 Carbons:	0.29
sp3 Carbons:	5

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