Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	154565
Common Name:	Dropropizine
Systematic Name:	3-(4-phenylpiperazin-1-yl)propane-1,2-diol
RefMet Name:	Dropropizine
Synonyms:	[PubChem Synonyms]
Exact Mass:	236.1525 (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:	C13H20N2O2
InChIKey:	PTVWPYVOOKLBCG-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazinanes [C0002389]
ClassyFire subclass:	Piperazines [C0000189]
ClassyFire direct parent:	Phenylpiperazines [C0001984]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)N1CCN(CC1)CC(CO)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3169
CHEBI ID:	93837
HMDB ID:	HMDB0251622
Drugbank ID:	DB13785
CHEMBL ID:	CHEMBL151445
Plant Metabolite Hub(Pmhub):	MS000001692

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