Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45764
Common Name:	Diethyl dicarbonate
Systematic Name:	diethyl dicarbonate
Synonyms:	[PubChem Synonyms]
Exact Mass:	162.0528 (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:	C6H10O5
InChIKey:	FFYPMLJYZAEMQB-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic carbonic acids and derivatives
ClassyFire subclass:	Organic carbonic acids and derivatives
ClassyFire direct parent:	Aliphatic acyclic compounds
SMILES:	CCOC(=O)OC(=O)OCC
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3051
CHEBI ID:	59051
HMDB ID:	HMDB0032873
KEGG ID:	C11592
Chemspider ID:	2943
MetaCyc ID:	DIETHYLPYROCARBONATE
EPA CompTox DB:	DTXCID1030319
Plant Metabolite Hub(Pmhub):	MS000016300

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.