<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:47:52 UTC</creation_date>
  <update_date>2026-04-17 19:25:52 UTC</update_date>
  <accession/>
  <common_name>12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, 2,4,8,10-tetrakis(1,1-dimethylethyl)-6-hydroxy-, 6-oxide, sodium salt</common_name>
  <class>SmallMolecule</class>
  <description>12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, 2,4,8,10-tetrakis(1,1-dimethylethyl)-6-hydroxy-, 6-oxide, sodium salt belongs to the phosphate esters, a subclass of organic phosphoric acids and derivatives within the organic compounds. With an average molecular weight of 508.60 g/mol, 12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, 2,4,8,10-tetrakis(1,1-dimethylethyl)-6-hydroxy-, 6-oxide, sodium salt is a heavy molecule. It has the chemical formula C29H42NaO4P and is utilized industrially as a nucleating agent for crystal growth modification.

This compound has been identified in 20 recorded sources across multiple sectors. In aquatic systems and sediments, it is found in groundwater, surface water, seawater, and freshwater. It has been detected in drinking water and water supply sources, including tap water, bottled water, and desalinated water. Within wastewater, sanitation, and biosolids, the substance appears in industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Additionally, it is found in appliances, HVAC, and refrigerants, specifically in water heaters and water coolers, as well as in marine, shipping, and aquaculture sources such as bilge water and ballast water. It is also present in irrigation water used for agriculture and land management, among three other sectors. Recorded routes of exposure for this compound include oral, inhalation, and touch.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms/>
  <chemical_formula>C29H42NaO4P</chemical_formula>
  <average_molecular_weight/>
  <monisotopic_moleculate_weight>508.2718411</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>85209-91-2</cas_registry_number>
  <smiles>CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)OP(=O)(OC3=C(C2)C=C(C=C3C(C)(C)C)C(C)(C)C)[O-].[Na+]</smiles>
  <inchi/>
  <inchikey>ZHROMWXOTYBIMF-UHFFFAOYSA-M</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>mono_mass</kind>
      <value>508.2718411</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)OP(=O)(OC3=C(C2)C=C(C=C3C(C)(C)C)C(C)(C)C)[O-].[Na+]</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C29H42NaO4P</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>ZHROMWXOTYBIMF-UHFFFAOYSA-M</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
  <toxicity/>
  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7261da7e58&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>23674278</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>152134</chemspider_id>
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</compound>
