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Methylisothiazolinone

fo-b72a9580fed5ef50

Identity

Type
Neutral molecule
CAS
2682-20-4
EC
220-239-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
65 across every transformer

Structure

Structure diagram for Methylisothiazolinone

What it is used for

1

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI

Alternative labels

40

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BEGLCMHJXHIJLR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
IUPAC name chemrof:IUPAC_name 2-Methyl-3(2H)-isothiazolone
Molecular formula chemrof:molecular_formula C4H5NOS
Molecular mass chemrof:molecular_mass 115.157
Monoisotopic mass chemrof:monoisotopic_mass 115.00918, 115.009185
SMILES string chemrof:smiles_string Cn1sccc1=O

Known URLs

25

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=2682-20-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53620 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.018.399 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2034259 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB15884 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1620780 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/229D0E1QFA enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0245220 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.917H enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=58673 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C76267 enrich_references.pubchem_identifier_url
patent patent:EP2289335 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/39800 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/18198720 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21504436 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21616561 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21777214 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23340392 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23510348 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23510349 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23601061 enrich_references.chebi_xrefs
reaxys reaxys:606203 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1367166 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q423870 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Methylisothiazolinone enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
21c32320-9727-4514-9917-ef45ec4c915e Environmental → Air → Aircraft cruise height EF 3.1 kg 2
b191d0de-3d48-41b5-947b-9612f16126a3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
2bd7337e-dce8-41ed-b860-4ea90a12aa13 Environmental → Air → Indoor EF 3.1 kg 2
0709b3ad-558a-4c6a-8ffa-71a4164c96f1 Environmental → Air → Long-term EF 3.1 kg 0
563f0129-9cca-49b9-b4fb-4e51ea3395a3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
dba43d41-3136-4eff-bd41-cc1460385713 Environmental → Air → Unknown EF 3.1 kg 2
673f2b42-6bd2-4742-9a0a-27dc9f679b6d Environmental → Ground → Agricultural EF 3.1 kg 2
b10005f6-70e7-4a01-bba9-f37142c7cece Environmental → Ground → Non-agricultural EF 3.1 kg 2
e91793d8-9c93-4d36-9b69-807df957dd61 Environmental → Ground → Unknown EF 3.1 kg 2
af999d2f-3b9f-43fa-9232-0c7d0914ad1a Environmental → Water → Long-term EF 3.1 kg 0
aa92a0d2-8b27-468a-a731-a7483a40bd3c Environmental → Water → Ocean EF 3.1 kg 2
337ed3eb-1f31-49fe-9506-51db7a6ee1d1 Environmental → Water → Surface water EF 3.1 kg 2
f50dea3c-b962-4305-acbf-d6da9d53f102 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (65 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-b72a9580fed5ef50",
  "prefLabel": [
    {
      "@value": "Methylisothiazolinone",
      "@language": "en",
      "@lang": "en",
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-methyl-1,2-thiazol-3(2H)-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Methyl-1,2-thiazol-3-one",
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      }
    },
    {
      "@value": "2-Methyl-2,3-dihydro-1,2-thiazol-3-one",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-methyl-2H-isothiazol-3-one",
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      "provenance": {
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "2-Methyl-2H-isothiazolin-3-one",
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    },
    {
      "@value": "2-Methyl-3(2H)-isothiazolone",
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      "@value": "2-Methyl-3-isothiazolone",
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    },
    {
      "@value": "2-Methyl-4-isothiazolin-3-one",
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      "@value": "Isocil MI 10",
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    },
    {
      "@value": "Kathon CG 243",
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      "@value": "Kordek 50C",
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      "@value": "Kordek LX 5000",
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      "@value": "Kordek MLX",
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      "@value": "LA-S 1",
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      "@value": "Lonza MI 10",
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    },
    {
      "@value": "Microcare MT",
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    },
    {
      "@value": "MIT (biocide)",
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    },
    {
      "@value": "N-Methylisothiazolin-3-one",
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    {
      "@value": "N-Methylisothiazolone",
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      "@value": "Neolone",
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      "@value": "Neolone CapG",
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    {
      "@value": "Neolone M 10",
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      "@value": "Neolone M 50",
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    {
      "@value": "Neolone PE",
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    },
    {
      "@value": "Optiphen MIT",
      "@language": "en",
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      "provenance": {
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    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "220-239-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=220-239-6"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A 1,2-thazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative and is the minor active ingredient in the commercial product KathonTM.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_53620"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ],
  "http://purl.obolibrary.org/obo/RO_0000087": [
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_25944",
      "rdfs:label": "pesticide",
      "http://www.w3.org/2004/02/skos/core#definition": "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_roles",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    }
  ]
}

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You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

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