Consensus flow list

Identity

Type
NeutralMolecule
CAS
1014-70-6
EC
213-801-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Simetryn

What it is used for

2

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
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

22

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string MGLWZSOBALDPEK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
IUPAC name chemrof:IUPAC_name 2,4-Di(ethylamino)-6-methylthio-1,3,5-triazine
Molecular formula chemrof:molecular_formula C8H15N5S
Molecular mass chemrof:molecular_mass 213.31
Monoisotopic mass chemrof:monoisotopic_mass 213.104816, 213.10482
SMILES string chemrof:smiles_string CCNc1nc(NCC)nc(SC)n1

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=1014-70-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34976 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.012.547 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8037596 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=163051 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1888800 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/036180247V enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.657I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C14457 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C14457 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=55054 enrich_references.pubchem_identifier_url
ppdb ppdb:1295 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13905 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/15091533 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15969481 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19277442 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20537391 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23597675 enrich_references.chebi_xrefs
reaxys reaxys:11728 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27116345 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
eafa48c9-98ad-4197-970a-e1053030df17 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
8f9c4625-d29e-4a5a-a0c6-c197637ec122 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
6a9df9aa-27b8-466b-bd51-704d0530f538 Environmental → Air → Indoor EF 3.1 kg 2
4d81c46c-a858-4289-abad-ed587a1c118e Environmental → Air → Long-term EF 3.1 kg 0
4678a749-72a8-4af7-94ac-7dc38668808e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ba81ef0a-fe75-44cb-98ee-535bf16c06bb Environmental → Air → Unknown EF 3.1 kg 2
903695e8-d466-4707-96ac-7d4ab9403540 Environmental → Ground → Agricultural EF 3.1 kg 2
74cf672c-34a4-4e7c-857f-af3f03f6e1e6 Environmental → Ground → Non-agricultural EF 3.1 kg 2
69fc6fc4e8aa5e9b25571d9bc4d833189024f003 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
fed6e102-d9ea-46b0-a2c2-f1b794c37b6a Environmental → Ground → Unknown EF 3.1 kg 2
3ac55034-b144-4dda-a8c1-dcd96b6a3fe0 Environmental → Water → Long-term EF 3.1 kg 0
2297cea1-1368-40b7-ac11-aa0f94f72926 Environmental → Water → Ocean EF 3.1 kg 2
f29495a4-f891-485f-b62b-e94f2cccb626 Environmental → Water → Surface water EF 3.1 kg 2
ab9bc3e0-f57f-410f-8d1e-38facad53b5c 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-3202c29e02924fdd",
  "prefLabel": [
    {
      "@value": "Simetryn",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,3,5-Triazine-2,4-diamine, N,N′-diethyl-6-(methylthio)-",
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        ],
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      }
    },
    {
      "@value": "1,3,5-Triazine-2,4-diamine, N2,N4-diethyl-6-(methylthio)-",
      "@language": "en",
      "@lang": "en",
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        ],
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      }
    },
    {
      "@value": "2,4-bis(ethylamino)-6-(methylthio)-s-triazine",
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      "provenance": {
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      }
    },
    {
      "@value": "2,4-Bis(ethylamino)-6-methylmercapto-s-triazine",
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      }
    },
    {
      "@value": "2,4-bis(ethylamino)-6-methylthio-1,3,5-triazine",
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    {
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    },
    {
      "@value": "2-Methylmercapto-4,6-bis(ethylamino)-s-triazine",
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    },
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      "@value": "2-methylthio-4,6-bis(ethylamino)-1,3,5-triazine",
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    {
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    },
    {
      "@value": "2-Methylthio-4-ethylamino-6-ethylamino-s-triazine",
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    },
    {
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      }
    },
    {
      "@value": "6-Methylthio-2,4-bis(ethylamino)-s-triazine",
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    },
    {
      "@value": "Gy-Bon",
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    {
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      }
    },
    {
      "@value": "N(2),N(4)-diethyl-6-methylthio-1,3,5-triazine-2,4-diamine",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "N,N'-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "N,N'-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine",
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      }
    },
    {
      "@value": "N,N′-Diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N2,N4-Diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "s-Triazine, 2,4-bis(ethylamino)-6-(methylthio)-",
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      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Simetryne",
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  ],
  "properties": {
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      "@value": [
        "C8H15N5S"
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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      "@value": [
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      "rdfs:label": "InChIKey",
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      "@value": [
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      "attested_by": {
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