Consensus flow list

Identity

Type
NeutralMolecule
CAS
335104-84-2
EC
608-879-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Tembotrione

What it is used for

3

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
herbicide CHEBI:24527 A substance used to destroy plant 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

8

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string IUQAXCIUEPFPSF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3
IUPAC name chemrof:IUPAC_name 2-[2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl]-1,3-cyclohexanedione
Molecular formula chemrof:molecular_formula C17H16ClF3O6S
Molecular mass chemrof:molecular_mass 440.823
Monoisotopic mass chemrof:monoisotopic_mass 440.03082, 440.030822
SMILES string chemrof:smiles_string CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F

Known URLs

20

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:IND44066947 enrich_references.chebi_xrefs
agr agr:IND44616450 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=335104-84-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132273 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.132.963 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5047037 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=833038 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2272077 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/WA5UZ202KS enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.663.465B enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=155915 enrich_references.pubchem_identifier_url
pesticides pesticides:tembotrione enrich_references.chebi_xrefs
ppdb ppdb:1118 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11556911 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/23518282 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25192697 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27052932 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27255802 enrich_references.chebi_xrefs
reaxys reaxys:11322456 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q2372037 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
c89c22b1-fe5d-45ae-bbe6-c2f77eb045c1 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
237fad45-9c46-49d6-98ed-f262fc670f32 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f0643ef2-c028-47c7-866e-0afffcacae01 Environmental → Air → Indoor EF 3.1 kg 2
66e12f47-e86d-47f2-8396-31ffacb8e535 Environmental → Air → Long-term EF 3.1 kg 0
4f103795-6699-414f-8218-3c3f2b573dd9 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a9c22fdb-7490-4810-abd9-1e040920b38e Environmental → Air → Unknown EF 3.1 kg 2
8ba538aa-2d32-4d51-b184-f5f0f3cb630c Environmental → Ground → Agricultural EF 3.1 kg 2
1e9c150e-19a7-47f9-b94c-20a5fa29e858 Environmental → Ground → Non-agricultural EF 3.1 kg 2
d6f9989ca3215a97800c1e5f4659d01cc53f293e Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
5017158a-757a-4f37-b947-9e75aa4711dd Environmental → Ground → Unknown EF 3.1 kg 2
e49a11ea-2fc1-4d0e-8e55-37a22155361f Environmental → Water → Long-term EF 3.1 kg 0
4bf9d7f0-7a20-4d11-866b-492be8fa6ca4 Environmental → Water → Ocean EF 3.1 kg 2
285117be-dd8b-4175-b2cb-cc4a5156fd5c Environmental → Water → Surface water EF 3.1 kg 2
7b5433fa-6ea6-41a2-b581-1685cd7dbdbb Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-6f91bb0f5f30c2f2",
  "prefLabel": [
    {
      "@value": "Tembotrione",
      "@language": "en",
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        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,3-Cyclohexanedione, 2-[2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl]-",
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    },
    {
      "@value": "2-[2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl]-1,3-cyclohexanedione",
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    },
    {
      "@value": "2-{2-chloro-4-(methanesulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}cyclohexane-1,3-dione",
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    },
    {
      "@value": "2-{2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}cyclohexane-1,3-dione",
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      "@value": "2-{2-chloro-4-mesyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}cyclohexane-1,3-dione",
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      "@value": "Huanhuangtong",
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