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1,2-benzisothiazolin-3-one

fo-0a161ee6ad092a3a

Identity

Type
Neutral molecule
CAS
2634-33-5
EC
220-120-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for 1,2-benzisothiazolin-3-one

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
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. ChEBI

Alternative labels

88

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string DMSMPAJRVJJAGA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
IUPAC name chemrof:IUPAC_name 1,2-benzisothiazolin-3-one
Molecular formula chemrof:molecular_formula C7H5NOS
Molecular mass chemrof:molecular_mass 151.19
Monoisotopic mass chemrof:monoisotopic_mass 151.00918, 151.009185
SMILES string chemrof:smiles_string O=c1[nH]sc2ccccc12

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=2634-33-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:167099 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.018.292 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5032523 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL297304 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/HRA0F1A4R3 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0034413 enrich_references.chebi_xrefs
hts.usitc.gov https://hts.usitc.gov/search?query=2934.99.09.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J7.640F enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46529 enrich_references.pubchem_identifier_url
ppdb ppdb:1361 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/17520 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/10201825 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/10604041 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17988285 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21903403 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23429043 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6446435 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8833462 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9046655 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9231500 enrich_references.chebi_xrefs
reaxys reaxys:119510 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1368198 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q411746 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Benzisothiazolinone enrich_references.chebi_xrefs

Elementary flows

15
Flow Context Source Unit CFs
1f314b8c-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fe0acd60-3ddc-11dd-a2a7-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b2545564-bf59-49b6-8d39-02692a73ae2f Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-a2a6-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a2a8-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fe0acd60-3ddc-11dd-a2a5-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a2a3-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-a2ac-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
65bb9e8b09f8de32dd0589e8911b4a856c440dc2 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
fe0acd60-3ddc-11dd-a2a4-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a2aa-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a2ad-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
fe0acd60-3ddc-11dd-a2a9-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
24b75930499b9f85542f139f57201ee38cf76646 Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
fe0acd60-3ddc-11dd-a2ab-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
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      "@value": "3-Hydroxy-1,2-benzisothiazole",
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    },
    {
      "@value": "Apizas AP-DS",
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    },
    {
      "@value": "AQ (antibacterial)",
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    },
    {
      "@value": "AZVIII 40A",
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    },
    {
      "@value": "Benzisothiazolin-3-one",
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        ],
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      }
    },
    {
      "@value": "Benzisothiazolinone",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "benzisothiazolone",
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    },
    {
      "@value": "Benzo[d]isothiazol-3(2H)-one",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzocil",
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      }
    },
    {
      "@value": "Benzoisothiazol-3-one",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bioban BIT 20DPG",
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      "@value": "Biox P 520W",
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    },
    {
      "@value": "BIT",
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    {
      "@value": "BIT 20LE",
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    {
      "@value": "Bitetrol T 20",
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    {
      "@value": "Canguard BIT",
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      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "220-120-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=220-120-9"
      ],
      "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": "An organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_167099"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ],
  "http://purl.obolibrary.org/obo/RO_0000087": [
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_78298",
      "rdfs:label": "environmental contaminant",
      "http://www.w3.org/2004/02/skos/core#definition": "Any minor or unwanted substance introduced into the environment that can have undesired effects.",
      "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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