Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43371
Common Name:	Nefazodone
Systematic Name:	1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
RefMet Name:	Nefazodone
Synonyms:	[PubChem Synonyms]
Exact Mass:	469.2245 (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:	C25H32ClN5O2
InChIKey:	VRBKIVRKKCLPHA-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Diazinanes
ClassyFire subclass:	Piperazines
ClassyFire direct parent:	Phenylpiperazines
SMILES:	CCc1nn(CCCN2CCN(CC2)c2cccc(c2)Cl)c(=O)n1CCOc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4449
CHEBI ID:	7494
HMDB ID:	HMDB0015280
KEGG ID:	C07256
Chemspider ID:	4294
EPA CompTox DB:	DTXCID203357
Plant Metabolite Hub(Pmhub):	MS000001823

Calculated physicochemical properties (?):

Heavy Atoms:	33
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	10
van der Waals Molecular volume:	425.59 Å3 molecule-1
Toplogical Polar Sufrace Area:	55.53 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	7
logP:	6.16
Molar Refractivity:	135.57
Fraction sp3 Carbons:	0.44
sp3 Carbons:	11

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.