Consensus flow list

Identity

Type
NeutralMolecule
CAS
50512-35-1
EC
610-537-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
60 across every transformer

Structure

Structure diagram for Isoprothiolane

What it is used for

5

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
insecticide CHEBI:24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. 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

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string UFHLMYOGRXOCSL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3
IUPAC name chemrof:IUPAC_name bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate
Molecular formula chemrof:molecular_formula C12H18O4S2
Molecular mass chemrof:molecular_mass 290.406
Monoisotopic mass chemrof:monoisotopic_mass 290.06465, 290.064651
SMILES string chemrof:smiles_string CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=50512-35-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6047 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.124.256 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8058110 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL35280 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/88HCS898G6 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031779 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.513K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C11111 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C11111 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=45092 enrich_references.pubchem_identifier_url
pesticides pesticides:isoprothiolane enrich_references.chebi_xrefs
ppdb ppdb:408 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/39681 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/19757109 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23500396 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23537300 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24617140 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/2927019 enrich_references.chebi_xrefs
reaxys reaxys:2128528 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q18816455 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
c98c3a22-0851-4485-8055-6686f76e4645 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
eda0df8d-fb70-4ba9-9673-033bed061bf2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c1cb7e73-fb45-4bd9-abb2-6d8e0c6e99c6 Environmental → Air → Indoor EF 3.1 kg 2
c0874b4e-2f09-4a1b-b70e-dc7d75cb2800 Environmental → Air → Long-term EF 3.1 kg 0
0dedd753-c174-447a-aa73-a1258c7eb3a1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
f897950a-63b0-4969-9aa7-bd9fc5967614 Environmental → Air → Unknown EF 3.1 kg 2
5bd5f94d-ec9f-43b4-a791-e977e2f0b4f9 Environmental → Ground → Agricultural EF 3.1 kg 2
0f51a974-d55c-42aa-8dc3-36fd537344ce Environmental → Ground → Non-agricultural EF 3.1 kg 2
cc4430e2bdd6b8b9bec88055bca71e34b9785b76 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
c6784274-ea62-4700-a79d-71ac8627b70d Environmental → Ground → Unknown EF 3.1 kg 2
364ef915-f56f-4851-8422-f7a970617355 Environmental → Water → Long-term EF 3.1 kg 0
a41ac992-7bf3-401a-b202-80d0feab76ad Environmental → Water → Ocean EF 3.1 kg 2
6c58b6df-9ab6-4ee7-a420-7d54917b198c Environmental → Water → Surface water EF 3.1 kg 2
33a2a217-83bb-47eb-a66d-083c6270f3f0 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (60 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-45688ee371956e3c",
  "prefLabel": [
    {
      "@value": "Isoprothiolane",
      "@language": "en",
      "@lang": "en",
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  ],
  "altLabel": [
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      "@value": "bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate",
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    },
    {
      "@value": "di(propan-2-yl) 1,3-dithiolan-2-ylidenemalonate",
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    {
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