Consensus flow list

Simazine

fo-027ca872ff0e2003

Identity

Type
NeutralMolecule
CAS
122-34-9
EC
204-535-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Simazine

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

51

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ODCWYMIRDDJXKW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
IUPAC name chemrof:IUPAC_name 2,4-bis(ethylamino)-6-chloro-1,3,5-triazine
Molecular formula chemrof:molecular_formula C7H12ClN5
Molecular mass chemrof:molecular_mass 201.661
Monoisotopic mass chemrof:monoisotopic_mass 201.07812, 201.078123
SMILES string chemrof:smiles_string CCNc1nc(Cl)nc(NCC)n1

Known URLs

27

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=122-34-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27496 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.124 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0699 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4021268 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=25999 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1605837 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/SG0C34SMY3 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0258294 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.927K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C11172 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C11172 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-19997 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=51342 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-9355 enrich_references.chebi_xrefs
pesticides pesticides:simazine enrich_references.chebi_xrefs
ppdb ppdb:592 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5216 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3077 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/12791541 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14640584 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15149137 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19101008 enrich_references.chebi_xrefs
reaxys reaxys:10895 enrich_references.chebi_xrefs
umbbd.compound umbbd.compound:c0254 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q416160 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Simazine enrich_references.chebi_xrefs

Elementary flows

15
Flow Context Source Unit CFs
f2157179-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
08a91e70-3ddc-11dd-98e6-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
cf9d06c0-8425-47c3-abfb-15f162a3cb1e Environmental → Air → Indoor EF 3.1 kg 4
08a91e70-3ddc-11dd-98e5-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-98e7-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
08a91e70-3ddc-11dd-98e4-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
08a91e70-3ddc-11dd-98e2-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
08a91e70-3ddc-11dd-98eb-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
a58f0341452c43ec856d090ca0e82f978387ed1b Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
08a91e70-3ddc-11dd-98e3-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
08a91e70-3ddc-11dd-98e9-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-98ec-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
08a91e70-3ddc-11dd-98e8-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
2c9323e23cec8160dff6e34ce163d4ea842ffaf0 Environmental → Water → Unconfined aquifer ecoinvent algorithm addition kg 0
08a91e70-3ddc-11dd-98ea-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
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      "@value": "Aktinit S",
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        ],
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      }
    },
    {
      "@value": "Batazina FLO",
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    },
    {
      "@value": "Herbatoxol S",
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    },
    {
      "@value": "Herbazin",
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    },
    {
      "@value": "Herbazin 50",
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      }
    },
    {
      "@value": "Herbex",
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    },
    {
      "@value": "Herbex (pesticide)",
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    },
    {
      "@value": "Hungazin DT",
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    },
    {
      "@value": "MeSH ID: D012839",
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    },
    {
      "@value": "Premazine",
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    {
      "@value": "Princep",
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