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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/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.

Term:8-(methylthio)octylisothiocyanate
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Accession:CHEBI:136947 term browser browse the term
Definition:An isothiocyanate that is octane in which two of the terminal methyl hydrogens at positions 1 and 8 have been replaced by isothiocyanato and methylsulfanyl groups.
Synonyms:exact_synonym: 1-isothiocyanato-8-(methylsulfanyl)octane
 related_synonym: 8-(methylsulfanyl)octylisothiocyanate;   Formula=C10H19NS2;   InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3;   InChIKey=BFBMDZOSZQDEKW-UHFFFAOYSA-N;   SMILES=S(CCCCCCCCN=C=S)C
 xref: CAS:4430-41-5;   Chemspider:8346864;   HMDB:HMDB0038447;   KNApSAcK:C00000138;   Reaxys:1772481


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  CHEBI ontology 19810
    role 19758
      biological role 19758
        xenobiotic 18408
          octane 2172
            8-(methylthio)octylisothiocyanate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19810
    subatomic particle 19808
      composite particle 19808
        hadron 19808
          baryon 19808
            nucleon 19808
              atomic nucleus 19808
                atom 19808
                  main group element atom 19696
                    main group molecular entity 19696
                      s-block molecular entity 19456
                        hydrogen molecular entity 19447
                          hydrides 18703
                            organic hydride 18265
                              organic fundamental parent 18265
                                hydrocarbon 17986
                                  alkane 13700
                                    octane 2172
                                      8-(methylthio)octylisothiocyanate 0
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