Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53169
Common Name:	Fenoxycarb
Systematic Name:	ethyl [2-(4-phenoxyphenoxy)ethyl]carbamate
RefMet Name:	Fenoxycarb
Synonyms:	(2-(4-phenoxyphenoxy)ethyl)carbamic acid ethyl ester; Fenoxycarb; N-(2-(p-phenoxyphenoxy)ethyl)carbamic acid; O-ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate; ethyl (2-(p-phenoxyphenoxy)ethyl)carbamate [PubChem Synonyms]
Exact Mass:	301.1314 (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:	C17H19NO4
InChIKey:	HJUFTIJOISQSKQ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Diphenylethers
ClassyFire direct parent:	Diphenylethers
Massbank MS spectra:	View MS spectra
SMILES:	CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	51605
CHEBI ID:	5009
HMDB ID:	HMDB0252212
EPA CompTox DB:	DTXCID5012393
Plant Metabolite Hub(Pmhub):	MS000002026

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	283.82 Å3 molecule-1
Toplogical Polar Sufrace Area:	56.79 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	4.46
Molar Refractivity:	84.95
Fraction sp3 Carbons:	0.24
sp3 Carbons:	4

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.