<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:46:09 UTC</creation_date>
  <update_date>2026-05-14 17:22:17 UTC</update_date>
  <accession/>
  <common_name>Polymeric MDI based polyurethane (generic)</common_name>
  <class>SmallMolecule</class>
  <description>Polymeric MDI based polyurethane (generic) is an organic compound with the formula C4H10O2 and an average molecular weight of 90.12 g/mol. Polymeric MDI based polyurethane (generic) belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. This substance is utilized as an industrial solvent (PMC4581186, PMC9632252).

The compound is found in or released from 41 recorded sources. These include electrical and electronic equipment such as antennas, coils, auxiliary devices, communication cables or conductors, and conductors or conductive bodies characterised by the conductive materials, among 17 others. It is also present in household cleaning and consumer products, including bleaching agents, perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, and other smoking requisites, among 4 more. Additionally, it is associated with food, food processing and cookware, specifically food contact materials, food preservation, the preparation of vinegar, the preparation of wine or sparkling wine, and fermentation processes for beer, among 2 others. In the building and construction sector, it is found in fencing, ladders, and tents or canopies. Recorded exposure routes for this compound include touch, oral, and inhalation.

There are 5 recorded protein targets for Polymeric MDI based polyurethane (generic). These include Phospholipase A2, membrane associated (PLA2G2A), Group IIE secretory phospholipase A2 (PLA2G2E), Ribosomal small subunit pseudouridine synthase A (rsuA), and an inhibitor of Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (MAN1B1), along with one other protein.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1,4-Butanediol</synonym>
    <synonym>2-Oxepanone, polymer with 1,4-butanediol</synonym>
    <synonym>butane-1,4-diol</synonym>
    <synonym>Butylene glycol</synonym>
    <synonym>Poly(oxy-1,4-butanediyl), .alpha.-hydro-.omega.-hydroxy-</synonym>
    <synonym>Polyurethane polymer (generic)</synonym>
    <synonym>Silylated polyurethane</synonym>
  </synonyms>
  <chemical_formula>C4H10O2</chemical_formula>
  <average_molecular_weight>90.121</average_molecular_weight>
  <monisotopic_moleculate_weight>90.068079564</monisotopic_moleculate_weight>
  <iupac_name>butane-1,4-diol</iupac_name>
  <traditional_iupac>1,4-butanediol</traditional_iupac>
  <cas_registry_number>232689</cas_registry_number>
  <smiles>OCCCCO</smiles>
  <inchi>InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2</inchi>
  <inchikey>WERYXYBDKMZEQL-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Alcohols and polyols</sub_class>
    <direct_parent>Primary alcohols</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Primary alcohol</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a glycol</descriptor>
      <descriptor>butanediol</descriptor>
      <descriptor>glycol</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>-0.63</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.63</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.87</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.75e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.63</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>15.67</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-2.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>butane-1,4-diol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>90.121</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>90.068079564</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OCCCCO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C4H10O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>WERYXYBDKMZEQL-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>40.46</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>24.06</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>10.16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
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  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72223030e0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB01955</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>8064</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>13835209</chemspider_id>
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</compound>
