di-isononyl phthalate

Synonyms: "palatinol N", "diisononyl phthalate", "palatinol DN", "sansocizer DINP", "vestinol NN", "vestinol 9", "jayflex DINP", "vinylcizer 902,"bis(3,5,5-trimethylhexyl) phthalate"

Source: di-isononyl phthalate is a phthalate used as a plasticizer in e.g. food contact materials.

Identifiers:

IUPAC Name: bis(3,5,5-trimethylhexyl) benzene-1,2-dicarboxylate
CAS Number: 28553-12-0 (DiNP2) / 68515-48-0 (DiNP1)
PubChem ID: 34277
InChiKey: GDJOUZYAIHWDCA-UHFFFAOYSA-N
Canonical SMILES: CC(CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C

Structural Properties:

Molecular Formula: C₂₆H₄₂O₄
Molecular Weight: 418.609

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 30

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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Boberg J, Christiansen S, Axelstad M, Kledal TS, Vinggaard AM, Dalgaard M, Nellemann C, Hass U. 2011. Reproductive and behavioral effects of diisononyl phthalate (DINP) in perinatally exposed rats. Reprod Toxicol 31(2):200-209.

DeKeyser JG, Laurenzana EM, Peterson EC, Chen T, Omiecinski CJ. 2011. Selective phthalate activation of naturally occurring human constitutive androstane receptor splice variants and the pregnane x receptor. Toxicol Sci 120(2):381-391.

Gray LE Jr., Ostby J, Furr J, Price M, Veeramachaneni DNR, Parks L. 2000. Perinatal exposure to the phthalates DEHP, BBP, and DINP, but not DEP, DMP, or DOTP, alters sexual differentiation of the male rat. Toxicol Sci 58(2):350-365.

Hannas BR, Lambright CS, Furr J, Howdeshell KL, Wilson VS, Gray LE Jr. 2011. Dose-response assessment of fetal testosterone production and gene expression levels in rat testes following in utero exposure to diethylhexyl phthalate, diisobutyl phthalate, diisoheptyl phthalate and diisononyl phthalate. Toxicol Sci 123(1):206-216.

Kwack SJ, Kim KB, Kim HS, Lee BM. 2009. Comparative toxicological evaluation of phthalate diesters and metabolites in Sprague-Dawley male rats for risk assessment. J Toxicol Environ Health A 72(21-22):1446-1454.