Consensus flow list

Identity

Type
NeutralMolecule
CAS
104206-82-8
EC
600-533-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
67 across every transformer

Structure

Structure diagram for Mesotrione

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

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string KPUREKXXPHOJQT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
IUPAC name chemrof:IUPAC_name 2-(2'-nitro-4'-methylsulfonylbenzoyl)cyclohexane-1,3-dione
Molecular formula chemrof:molecular_formula C14H13NO7S
Molecular mass chemrof:molecular_mass 339.325
Monoisotopic mass chemrof:monoisotopic_mass 339.04127, 339.041273
SMILES string chemrof:smiles_string CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1

Known URLs

19

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=104206-82-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38321 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.111.661 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7032424 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=833036 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1873440 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/48TR68G21T enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0254481 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.031.035K enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=55832 enrich_references.pubchem_identifier_url
patent patent:WO2011016018 enrich_references.chebi_xrefs
pesticides pesticides:mesotrione enrich_references.chebi_xrefs
ppdb ppdb:442 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/175967 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/11455642 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20692682 enrich_references.chebi_xrefs
reaxys reaxys:8999656 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q409390 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Mesotrione enrich_references.chebi_xrefs

Elementary flows

15
Flow Context Source Unit CFs
47bfa1e6-2fba-48ce-bbeb-ce2381b52c17 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
27708dad-d251-41fc-ab29-11b2076c66c4 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
abd1e967-f4dc-43c9-b876-18f52e9f89b4 Environmental → Air → Indoor EF 3.1 kg 2
e96ecfc5-c65e-42dc-99df-b7afb9370830 Environmental → Air → Long-term EF 3.1 kg 0
3c63ddbc-613a-4579-b2c6-4d4626741eda Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
727c044f-1186-4f50-8c8e-89907981102d Environmental → Air → Unknown EF 3.1 kg 2
aa74fbea-4268-423c-ab40-41b2d38aa56c Environmental → Ground → Agricultural EF 3.1 kg 2
e261f83e-a2c7-4298-b46e-d6ac8c9cf3dc Environmental → Ground → Non-agricultural EF 3.1 kg 2
c578c9e9a88e45342eedd90318d58166df49e08e Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
65a42736-10dd-44b5-bea4-69d6fdb4af41 Environmental → Ground → Unknown EF 3.1 kg 2
f418bfb9-f406-451b-87c3-3cf572aa75ec Environmental → Water → Long-term EF 3.1 kg 0
616ff23e-a706-4040-8944-925ac3cdf915 Environmental → Water → Ocean EF 3.1 kg 2
7dbeeff8-c8d3-4747-a67e-bf8e79fc3727 Environmental → Water → Surface water EF 3.1 kg 2
1dd86827-f7ca-4919-b81b-e26c1fe2279d Environmental → Water → Unknown EF 3.1 kg 2
3dc8a060-4300-40da-b077-0197680e7a55 deprecated Environmental → Ground → Agricultural EF 3.1 kg 0

History

Everything that changed this substance (67 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-0b3a00e30cf0514b",
  "prefLabel": [
    {
      "@value": "Mesotrione",
      "@language": "en",
      "@lang": "en",
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        }
      ]
    }
  ],
  "altLabel": [
    {
      "@value": "(2-nitro-4-(methylsullfonyl))benzoylcyclohexane-1,3-dione",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,3-Cyclohexanedione, 2-[4-(methylsulfonyl)-2-nitrobenzoyl]-",
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    },
    {
      "@value": "2-(4-methylsulphonyl-2-nitrobenzoyl)-1,3-cyclohexanedione",
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    },
    {
      "@value": "2-[4-(methanesulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione",
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    {
      "@value": "Calisto",
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    },
    {
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    {
      "@value": "Xiaohuangcaotong",
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