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<compound>
  <id type="integer">3704</id>
  <title>T3D3651</title>
  <common-name>Diisoundecyl phthalate</common-name>
  <description>Diisoundecyl phthalate (C31H52O4) is an exogenous organic compound with an average molecular weight of 488.74 g/mol. It exists as a liquid at room temperature. Diisoundecyl phthalate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. Industrially, the compound is used as a plasticizer. It has been recorded in drinking water and water supplies, with oral exposure identified as a recorded route.</description>
  <cas>85507-79-5</cas>
  <pubchem-id>5748789</pubchem-id>
  <chemical-formula>C31H52O4</chemical-formula>
  <weight>488.7</weight>
  <appearance>Colorless liquid.</appearance>
  <melting-point></melting-point>
  <boiling-point></boiling-point>
  <density></density>
  <solubility></solubility>
  <specific-gravity></specific-gravity>
  <flash-point></flash-point>
  <vapour-pressure></vapour-pressure>
  <route-of-exposure>Oral (L1903) ; inhalation (L1903) ; dermal (L1903)</route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>Phthalate esters are endocrine disruptors. They decrease foetal testis testosterone production and reduce the expression of steroidogenic genes by decreasing mRNA expression. Some phthalates have also been shown to reduce the expression of insulin-like peptide 3 (insl3), an important hormone secreted by the Leydig cell necessary for development of the gubernacular ligament. Animal studies have shown that these effects disrupt reproductive development and can cause a number of malformations in affected young. (A2883)</mechanism-of-toxicity>
  <metabolism>Phthalate esters are first hydrolyzed to their monoester derivative. Once formed, the monoester derivative can be further hydrolyzed in vivo to phthalic acid or conjugated to glucuronide, both of which can then be excreted. The terminal or next-to-last carbon atom in the monoester can also be oxidized to an alcohol, which can be excreted as is or first oxidized to an aldehyde, ketone, or carboxylic acid. The monoester and oxidative metabolites are excreted in the urine and faeces. (A2884)</metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Phthalate esters are mainly used as plasticizers, primarily used to soften polyvinyl chloride. They are found in a number of products, including glues, building materials, personal care products, detergents and surfactants, packaging, children's toys, paints, pharmaceuticals, food products, and textiles. Phthalates are used in a variety of household applications such as shower curtains, vinyl upholstery, adhesives, floor tiles, food containers and wrappers, and cleaning materials. Personal care items containing phthalates include perfume, eye shadow, moisturizer, nail polish, liquid soap, and hair spray. (L1903)</use-source>
  <min-risk-level></min-risk-level>
  <health-effects>Phthalate esters are endocrine disruptors. Animal studies have shown that they disrupt reproductive development and can cause a number of malformations in affected young, such as reduced anogenital distance (AGD), cryptorchidism, hypospadias, and reduced fertility. The combination of effects associated with phthalates is called 'phthalate syndrome’. (A2883)</health-effects>
  <symptoms>Phthalate esters are endocrine disruptors and can cause a number of developmental malformations termed 'phthalate syndrome'. (A2883)</symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2009-12-04T03:09:55Z</created-at>
  <updated-at type="dateTime">2026-08-22T10:44:16Z</updated-at>
  <interacting-proteins></interacting-proteins>
  <wikipedia nil="true"/>
  <uniprot-id></uniprot-id>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CCC)C(CC)CCC</moldb-smiles>
  <moldb-formula>C31H52O4</moldb-formula>
  <moldb-inchi>InChI=1S/C31H52O4/c1-5-9-10-11-12-13-14-15-16-19-24-34-30(32)28-22-17-18-23-29(28)31(33)35-25-27(21-7-3)26(8-4)20-6-2/h17-18,22-23,26-27H,5-16,19-21,24-25H2,1-4H3</moldb-inchi>
  <moldb-inchikey>JOHNPRHIYSPRSW-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">488.7422</moldb-average-mass>
  <moldb-mono-mass type="decimal">488.386560152</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp>11.9</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>16091851</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
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  <biodb-id nil="true"/>
  <synthesis-reference></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM002620</chemdb-id>
  <dsstox-id>DTXSID4029565</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00004781</susdat-id>
  <iupac>1-O-dodecyl 2-O-[(2R,3S)-3-ethyl-2-propylhexyl] benzene-1,2-dicarboxylate</iupac>
  <moldb-polar-surface-area>52.60000000000001</moldb-polar-surface-area>
  <moldb-refractivity>146.68900000000002</moldb-refractivity>
  <moldb-polarizability>61.20500538530323</moldb-polarizability>
  <moldb-rotatable-bond-count>23</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>-6.655897855747703</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>9.45</moldb-alogps-logp>
  <moldb-alogps-logs>-7.62</moldb-alogps-logs>
  <moldb-alogps-solubility>1.16e-05 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Benzenoids</superklass>
  <klass>Benzene and substituted derivatives</klass>
  <subklass>Benzoic acids and derivatives</subklass>
  <paper-count type="integer">1</paper-count>
  <sync-id>CED0040205</sync-id>
  <structure-inchikey>JOHNPRHIYSPRSW-UHFFFAOYSA-N</structure-inchikey>
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  <structure-indexed-at type="dateTime">2026-09-19T04:00:51Z</structure-indexed-at>
</compound>
