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The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at The data is made available under the Creative Commons License (CC BY 3.0, For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.

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Accession:CHEBI:136921 term browser browse the term
Definition:A isothiocyanate that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by isothiocyanato and methylsulfanyl groups.
Synonyms:related_synonym: (6-Isothiocyanatohexyl)(methyl)sulfane;   1-Isothiocyanato-6-(methylthio)hexane;   6-(Methylthio)hexyl isothiocyanate;   6-Methylthiohexyl isothiocyanate;   6-isothiocyanatohexyl methyl sulfide;   Formula=C8H15NS2;   InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3;   InChIKey=YIBXPFAXPUDDTK-UHFFFAOYSA-N;   Lesquerellin;   SMILES=S(CCCCCCN=C=S)C
 xref: AGR:IND43901170;   AGR:IND605832142;   CAS:4430-39-1;   Chemspider:144844;   HMDB:HMDB0038461;   PMID:10822125;   PMID:22869685;   PMID:23390006;   PMID:27547033;   Reaxys:1765115

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Term Annotations click to browse term
  CHEBI ontology 19775
    role 19722
      application 19411
        solvent 16622
          non-polar solvent 8514
            hexane 432
              1-isothiocyanato-6-(methylsulfanyl)hexane 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19775
    subatomic particle 19774
      composite particle 19774
        hadron 19774
          baryon 19774
            nucleon 19774
              atomic nucleus 19774
                atom 19774
                  main group element atom 19665
                    main group molecular entity 19665
                      s-block molecular entity 19432
                        hydrogen molecular entity 19427
                          hydrides 18757
                            organic hydride 18361
                              organic fundamental parent 18361
                                hydrocarbon 18073
                                  alkane 13734
                                    hexane 432
                                      1-isothiocyanato-6-(methylsulfanyl)hexane 0
paths to the root