Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42893
Common Name:	Hydroxyzine
Systematic Name:	2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethan-1-ol
RefMet Name:	Hydroxyzine
Synonyms:	[PubChem Synonyms]
Exact Mass:	374.1761 (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:	C21H27ClN2O2
InChIKey:	ZQDWXGKKHFNSQK-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Diphenylmethanes
ClassyFire direct parent:	Diphenylmethanes
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)C(c1ccc(cc1)Cl)N1CCN(CC1)CCOCCO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3658
CHEBI ID:	5818
HMDB ID:	HMDB0014697
KEGG ID:	C07045
Chemspider ID:	3531
EPA CompTox DB:	DTXCID203137
Plant Metabolite Hub(Pmhub):	MS000001630

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.