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
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Benzoic acid esters [C0001350]
MoNA MS spectra:	View MS spectra
SMILES:	CCOC(=O)c1ccccc1C(=O)OCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6781
CHEBI ID:	34698
HMDB ID:	HMDB0094660
BMRB ID:	bmse000846
EPA CompTox DB:	DTXCID901780
Marine Natural Products DB:	CMNPD27173
Plant Metabolite Hub(Pmhub):	MS000000030

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