Metabolomics Structure Database
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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: | |
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] |
Massbank MS spectra: | View MS spectra |
SMILES: | CCOC(=O)c1ccccc1C(=O)OCC |
Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
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