Consensus flow list

Identity

Type
NeutralMolecule
CAS
121-20-0
EC
204-454-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Cinerin II

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
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

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SHCRDCOTRILILT-NJAFHUGGSA-N, SHCRDCOTRILILT-WOBDGSLYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3
IUPAC name chemrof:IUPAC_name 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester
Molecular formula chemrof:molecular_formula C21H28O5
Molecular mass chemrof:molecular_mass 360.45
Monoisotopic mass chemrof:monoisotopic_mass 360.19367, 360.193674
SMILES string chemrof:smiles_string CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O

Known URLs

16

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
beilstein beilstein:2178019 enrich_references.chebi_xrefs
bpdb bpdb:2534 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=121-20-0 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3707 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.050 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9041788 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/J204A0Y0JG enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J108.003B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C09846 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C09846 enrich_references.pubchem_identifier_url
knapsack knapsack:C00003034 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=53072 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C80596 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5281548 enrich_references.pubchem_compound
vsdb vsdb:2534 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27106173 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
76b7ba49-b41b-4ff9-9adb-7b9942b67e61 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
6d4f305d-938d-4f44-a784-3f03d9717080 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ab77bc0e-ba9b-4782-82c7-9cfcdb7ab26e Environmental → Air → Indoor EF 3.1 kg 2
358ebb4c-9974-4cf9-92c7-e6d38fcbed8d Environmental → Air → Long-term EF 3.1 kg 0
212f500a-39a2-4f18-9f54-fadafac51b64 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b9670cd2-f507-4616-b53d-a783bda17e10 Environmental → Air → Unknown EF 3.1 kg 2
a22d39f4-e197-4ef4-8779-294fd87b4209 Environmental → Ground → Agricultural EF 3.1 kg 2
f0e139fa-4d6a-4962-bc9f-c297b9ec5de8 Environmental → Ground → Non-agricultural EF 3.1 kg 2
bf0bb4cf-1b1b-44a9-9cb4-e500862ddd93 Environmental → Ground → Unknown EF 3.1 kg 2
56ee8334-146c-4afa-92cd-925a4ca0f40f Environmental → Water → Long-term EF 3.1 kg 0
529e4353-408e-41dd-99f1-9aaec1f42b01 Environmental → Water → Ocean EF 3.1 kg 2
9d202bd5-13fc-43ef-aee6-d028d37ca7c2 Environmental → Water → Surface water EF 3.1 kg 2
6a7dd499-827b-4a82-8dec-ce851f9c4d00 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-3b5a4ef263ae6327",
  "prefLabel": [
    {
      "@value": "Cinerin II",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(+)-Cinerin II",
      "@language": "en",
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          "https://commonchemistry.cas.org/detail?cas_rn=121-20-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate",
      "@language": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Cyclopenten-1-one, 2-(2-butenyl)-4-hydroxy-3-methyl-, (Z)-(R)-, 3-ester with (Z)-(1R,3R)-3-carboxy-α,2,2-trimethylcyclopropaneacrylic acid, 1-methyl ester",
      "@language": "en",
      "@lang": "en",
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    },
    {
      "@value": "3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester",
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      }
    },
    {
      "@value": "3-(but-2-enyl)-2-methyl-4-oxocyclopent-2-enyl 2,2-dimethyl-3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclopropanecarboxylate",
      "@language": "en",
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    {
      "@value": "3-(but-2-enyl)-2-methyl-4-oxocyclopent-2-enyl2,2-dimethyl-3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclopropanecarboxylate",
      "@language": "en",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
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    },
    {
      "@value": "Cyclopropaneacrylic acid, 3-carboxy-α,2,2-trimethyl-, (Z)-(1R,3R)-1-methyl ester, ester with (Z)-(R)-2-(2-butenyl)-4-hydroxy-3-methyl-2-cyclopenten-1-one",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, [1R-[1α[S*(Z)],3β(E)]]-",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclopropanecarboxylic acid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethyl-, (1S)-3-(2Z)-2-buten-1-yl-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R,3R)-",
      "@language": "en",
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    },
    {
      "@value": "Cyclopropanecarboxylic acid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propenyl]-2,2-dimethyl-, (1S)-3-(2Z)-2-butenyl-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R,3R)-",
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