di-isobutyl phthalate

Synonyms: "diisobutyl phthalate", "tinol IC", "isobutyl phthalate", "phthalic acid", "diisobutyl ester", "hexaplas M/1B", "DIBP", "di-iso-butyl phthalate"

Source: di-isobutyl phthalate is a plasticizer similar to dibutyl phthalate (DBP).

Identifiers:

IUPAC Name: bis(2-methylpropyl) benzene-1,2-dicarboxylate
CAS Number: 84-69-5
PubChem ID: 6782
InChiKey: MGWAVDBGNNKXQV-UHFFFAOYSA-N
Canonical SMILES: CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C

Structural Properties:

Molecular Formula: C16H22O4
Molecular Weight: 278,3435

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 20

Downloads

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

Search Similar molecules

Similarity from: % to %

Toxicological Information

ACToR (Aggregated Computational Toxicology Resource)

HSDB (Hazardous Substances Data Bank)

CCRIS (Chemical Carcinogenesis Research Information System)

CTD (Comparative Toxicogenomics Database)

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


Boberg J, Metzdorff S, Wortziger R, Axelstad M, Brokken L, Vinggaard AM, Dalgaard M, Nellemann C. 2008. Impact of diisobutyl phthalate and other PPAR agonists on steroidogenesis and plasma insulin and leptin levels in fetal rats. Toxicology 250(2-3):75-81.
Borch J, Axelstad M, Vinggaard AM, Dalgaard M. 2006. Diisobutyl phthalate has comparable anti-androgenic effects to di-n-butyl phthalate in fetal rat testis. Toxicol Lett 163(3):183-190.
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.

External Links

Keywords


2D-structure

3D-structure

Jmol viewer