Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55115
Common Name:	Diisononyl phthalate
Systematic Name:	bis(7-methyloctyl) benzene-1,2-dicarboxylate
RefMet Name:	Diisononyl phthalate
Synonyms:	1,2-Benzenedicarboxylic acid, diisononyl ester; Diisononyl phthalate; Enj 2065; Phthalic acid, diisononyl ester [PubChem Synonyms]
Exact Mass:	418.3083 (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:	C26H42O4
InChIKey:	HBGGXOJOCNVPFY-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzoic acids and derivatives
ClassyFire direct parent:	Benzoic acid esters
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	590836
CHEBI ID:	35459
HMDB ID:	HMDB0251352
EPA CompTox DB:	-
Plant Metabolite Hub(Pmhub):	MS000024392

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.