Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49840
Common Name:	Bis(2-ethylhexyl)phthalate
Systematic Name:	bis(2-ethylhexyl) benzene-1,2-dicarboxylate
RefMet Name:	Bis(2-ethylhexyl)phthalate
Synonyms:	benzene-1,2-dicarboxylic acid bis(2-ethylhexyl) ester [PubChem Synonyms]
Exact Mass:	390.2770 (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:	C24H38O4
InChIKey:	BJQHLKABXJIVAM-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8343
HMDB ID:	HMDB0249243
KEGG ID:	C03690
MetaCyc ID:	BIS2-ETHYLHEXYLPHTHALATE
Natural Products Atlas ID:	NP013053
NP-MRD ID(NMR):	NP0022766
Plant Metabolite Hub(Pmhub):	MS000000026

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