Consensus flow list

5-chloro-2-methyl-2H-isothiazol-3-one

fo-defc7cbee8b515f8

Identity

Type
Neutral molecule
CAS
26172-55-4
EC
247-500-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for 5-chloro-2-methyl-2H-isothiazol-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

28

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string DHNRXBZYEKSXIM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
IUPAC name chemrof:IUPAC_name 5-chloranyl-2-methyl-1,2-thiazol-3-one, 5-chloro-2-methyl-1,2-thiazol-3-one, 5-chloro-2-methyl-3-isothiazolone, 5-chloro-2-methyl-4-isothiazolin-3-one, 5-chloro-2-methyl-isothiazol-3-one
Molecular formula chemrof:molecular_formula C4H4ClNOS
Molecular mass chemrof:molecular_mass 149.602
Monoisotopic mass chemrof:monoisotopic_mass 148.97021, 148.970212
SMILES string chemrof:smiles_string Cn1sc(Cl)cc1=O

Known URLs

23

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=26172-55-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53621 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.043.167 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9034286 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB14197 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1738962 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/DEL7T5QRPN enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0246766 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J40.688K enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=58674 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1738962 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/33344 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/10416701 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20492831 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20566902 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21616561 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22994269 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
reaxys reaxys:1210149 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1367119 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q204121 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Methylchloroisothiazolinone enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
e2eec043-356d-4b92-b716-d7ec9f765b14 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
df7df89d-eafc-459c-b38e-3b8e8ccabe35 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
9f738dd2-c7d1-4340-a667-19abfa72cdd4 Environmental → Air → Indoor EF 3.1 kg 2
319f7c44-9619-419f-9da0-51751c72f198 Environmental → Air → Long-term EF 3.1 kg 0
ba08f2d3-132f-4c3a-8b2d-301747fbf881 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
108cadf6-6d90-487f-afd7-8b60e1b9895e Environmental → Air → Unknown EF 3.1 kg 2
b04abf88-218b-4498-acd7-30134358284f Environmental → Ground → Agricultural EF 3.1 kg 2
5a634250-b098-489b-82cc-5b6f2997c842 Environmental → Ground → Non-agricultural EF 3.1 kg 2
982ed2db-b4a5-4eac-8577-9cc04d9d1d1f Environmental → Ground → Unknown EF 3.1 kg 2
4c8f9881-3581-4475-835e-a47b4fc57774 Environmental → Water → Long-term EF 3.1 kg 0
979196bd-dd02-4eec-8cff-233312dce7e5 Environmental → Water → Ocean EF 3.1 kg 2
5589360b-dc4f-4b1b-a0de-638f11c25e9a Environmental → Water → Surface water EF 3.1 kg 2
31ec1835-d25e-4c55-9b3c-e81e1035657f Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON 
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    {
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