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 [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:	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

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	18
van der Waals Molecular volume:	457.06 Å3 molecule-1
Toplogical Polar Sufrace Area:	52.60 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	7.78
Molar Refractivity:	123.83
Fraction sp3 Carbons:	0.69
sp3 Carbons:	18

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