Consensus flow list

2-octyl-3(2h)-isothiazolone

fo-275dbce748d810ce

Identity

Type
NeutralMolecule
CAS
26530-20-1
EC
247-761-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for 2-octyl-3(2h)-isothiazolone

What it is used for

4

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
agrochemical CHEBI:33286 An agrochemical is a substance that is used in agriculture or horticulture. ChEBI
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. ChEBI
fungicide CHEBI:24127 A substance used to destroy fungal pests. ChEBI
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

50

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string JPMIIZHYYWMHDT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
IUPAC name chemrof:IUPAC_name 2-octyl-3(2h)-isothiazolone
Molecular formula chemrof:molecular_formula C11H19NOS
Molecular mass chemrof:molecular_mass 213.346
Monoisotopic mass chemrof:monoisotopic_mass 213.118735, 213.11874
SMILES string chemrof:smiles_string CCCCCCCCn1sccc1=O

Known URLs

21

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
agr agr:IND87046906 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=26530-20-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81936 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.043.404 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1025805 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1562104 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4LFS24GD0V enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J10.439F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C18752 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C18752 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=155671 enrich_references.pubchem_identifier_url
pesticides pesticides:octhilinone enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/ASQMWW1ADNGF enrich_references.pubchem_identifier_url
ppdb ppdb:489 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/33528 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2922 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/20960358 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23182288 enrich_references.chebi_xrefs
reaxys reaxys:1211137 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1362738 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q2013949 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
3e4cdb6b-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-92ed-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
2207f6ea-cf70-4d39-a8a7-ce1a07562167 Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-92ec-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-92ee-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-92eb-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-92e9-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-92f2-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
3e412d8365ff1bf94c1dc08e83f16167d2be6ea7 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
4d9a8790-3ddd-11dd-92ea-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-92f0-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-92f3-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
4d9a8790-3ddd-11dd-92ef-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
4d9a8790-3ddd-11dd-92f1-0050c2490048 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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  "altLabel": [
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    {
      "@value": "IT 20DINCH",
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      "@value": "Kathon LM",
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    },
    {
      "@value": "Kathon LP Preservative",
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      "@value": "Micro-Chek 11",
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    {
      "@value": "Micro-Chek 11D",
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    {
      "@value": "Microban LB 6",
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    {
      "@value": "Mycomex M 210",
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}

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