Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55018
Common Name:	Diethyl phthalate
Systematic Name:	diethyl benzene-1,2-dicarboxylate
RefMet Name:	Diethyl phthalate
Synonyms:	1,2-Benzenedicarboxylic acid diethyl ester; 1,2-Diethyl phthalate; DEP; Diethyl 1,2-benzenedicarboxylate; Diethyl o-phthalate; Diethyl phthalate; Ethyl phthalate; Phthalic acid diethyl ester; Phthalsaeurediaethylester; diethyl benzene-1,2-dicarboxylate; o-Benzenedicarboxylic acid diethyl ester; o-Bis(ethoxycarbonyl)benzene [PubChem Synonyms]
Exact Mass:	222.0892 (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:	C12H14O4
InChIKey:	FLKPEMZONWLCSK-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Phenolic acids
LIPID MAPS subclass:	Phenolic acids
Massbank MS spectra:	View MS spectra
SMILES:	CCOC(=O)c1ccccc1C(=O)OCC
Studies:	Available studies (via RefMet name)

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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.