<?xml version="1.0"?>
<?xml-stylesheet type="text/xsl" href="https://ontobee.org/ontology/view/ECTO?iri=http://purl.obolibrary.org/obo/CHEBI_53214"?>
<rdf:RDF xmlns="http://www.w3.org/2002/07/owl#"
     xml:base="http://www.w3.org/2002/07/owl"
     xmlns:ns5="http://purl.obolibrary.org/obo/chebi/"
     xmlns:chebi2="http://purl.obolibrary.org/obo/chebi#3"
     xmlns:chebi="http://purl.obolibrary.org/obo/chebi#"
     xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
     xmlns:owl="http://www.w3.org/2002/07/owl#"
     xmlns:oboInOwl="http://www.geneontology.org/formats/oboInOwl#"
     xmlns:xsd="http://www.w3.org/2001/XMLSchema#"
     xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#"
     xmlns:ns4="http://purl.obolibrary.org/obo/"
     xmlns:foaf="http://xmlns.com/foaf/0.1/"
     xmlns:dc="http://purl.org/dc/elements/1.1/">
    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Annotation properties
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    <AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/IAO_0000115"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#hasDbXref"/>
    <AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/chebi/inchi"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#hasRelatedSynonym"/>
    <AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/chebi#3_STAR"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#id"/>
    <AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/chebi/charge"/>
    <AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/chebi/smiles"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#hasOBONamespace"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#hasExactSynonym"/>
    <AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/chebi/inchikey"/>
    <AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/chebi/monoisotopicmass"/>
    <AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/chebi/formula"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#inSubset"/>
    <AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/chebi/mass"/>
    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Datatypes
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Object Properties
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    


    <!-- http://purl.obolibrary.org/obo/chebi#has_functional_parent -->

    <ObjectProperty rdf:about="http://purl.obolibrary.org/obo/chebi#has_functional_parent"/>
    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Classes
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    


    <!-- http://purl.obolibrary.org/obo/CHEBI_34800 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_34800">
        <rdfs:label>isophorone</rdfs:label>
    </Class>
    


    <!-- http://purl.obolibrary.org/obo/CHEBI_53213 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_53213">
        <rdfs:label>diisocyanate</rdfs:label>
    </Class>
    


    <!-- http://purl.obolibrary.org/obo/CHEBI_53214 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_53214">
        <rdfs:label>isophorone diisocyanate</rdfs:label>
        <rdfs:subClassOf rdf:resource="http://purl.obolibrary.org/obo/CHEBI_53213"/>
        <rdfs:subClassOf>
            <Restriction>
                <onProperty rdf:resource="http://purl.obolibrary.org/obo/chebi#has_functional_parent"/>
                <someValuesFrom rdf:resource="http://purl.obolibrary.org/obo/CHEBI_34800"/>
            </Restriction>
        </rdfs:subClassOf>
        <oboInOwl:hasDbXref>PMID:22237013</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>PMID:23394610</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>PMID:20817708</oboInOwl:hasDbXref>
        <ns5:monoisotopicmass>222.13683</ns5:monoisotopicmass>
        <oboInOwl:hasDbXref>CAS:4098-71-9</oboInOwl:hasDbXref>
        <oboInOwl:hasExactSynonym>5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane</oboInOwl:hasExactSynonym>
        <oboInOwl:hasRelatedSynonym>Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester</oboInOwl:hasRelatedSynonym>
        <ns5:inchi>InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3</ns5:inchi>
        <oboInOwl:hasDbXref>PMID:23564646</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>IPDI</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>PMID:23648023</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>Wikipedia:Isophorone_diisocyanate</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>PMID:23218325</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>PMID:1447476</oboInOwl:hasDbXref>
        <ns5:charge>0</ns5:charge>
        <oboInOwl:hasRelatedSynonym>Isophorone diamine diisocyanate</oboInOwl:hasRelatedSynonym>
        <oboInOwl:id>CHEBI:53214</oboInOwl:id>
        <ns4:IAO_0000115>A diisocyanate in which the two isocyanate groups are linked by an isophorone substituent.</ns4:IAO_0000115>
        <ns5:smiles>CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O</ns5:smiles>
        <oboInOwl:hasOBONamespace>chebi_ontology</oboInOwl:hasOBONamespace>
        <oboInOwl:hasExactSynonym>Isophorone diisocyanate</oboInOwl:hasExactSynonym>
        <oboInOwl:hasDbXref>PMID:23548862</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>PMID:19851844</oboInOwl:hasDbXref>
        <ns5:mass>222.28350</ns5:mass>
        <oboInOwl:hasDbXref>PMID:23484438</oboInOwl:hasDbXref>
        <ns5:inchikey>NIMLQBUJDJZYEJ-UHFFFAOYSA-N</ns5:inchikey>
        <ns5:formula>C12H18N2O2</ns5:formula>
        <oboInOwl:inSubset rdf:resource="http://purl.obolibrary.org/obo/chebi#3_STAR"/>
    </Class>
</rdf:RDF>



<!-- Generated by the OWL API (version 3.2.4.1806) http://owlapi.sourceforge.net -->



