Consensus flow list

Pyrethrin II

fo-0cc37100ede52f92

Identity

Type
NeutralMolecule
CAS
121-29-9
EC
204-462-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
66 across every transformer

Structure

Structure diagram for Pyrethrin II

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

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

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string VJFUPGQZSXIULQ-NEWSRXKRSA-N, VJFUPGQZSXIULQ-XIGJTORUSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O
IUPAC name chemrof:IUPAC_name (1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate
Molecular formula chemrof:molecular_formula C22H28O5
Molecular mass chemrof:molecular_mass 372.461
Monoisotopic mass chemrof:monoisotopic_mass 372.19367, 372.193674
SMILES string chemrof:smiles_string C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O

Known URLs

17

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:2179753 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=121-29-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27474 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.057 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2042353 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2270705 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5N9245585U enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.710A enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C09894 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C09894 enrich_references.pubchem_identifier_url
knapsack knapsack:C00003057 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR0102060022 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28052 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5281555 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=529214 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q7263466 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Pyrethrin_II enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
0ba6c86a-7c59-42b6-9081-bb4f4b593d64 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
04eafac0-fce5-4317-b4fc-da326116127f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8deeb32d-ed30-41dc-8a0e-93f1debf6760 Environmental → Air → Indoor EF 3.1 kg 2
9fdc3b22-08eb-438f-a749-1769734da8ec Environmental → Air → Long-term EF 3.1 kg 0
1188ca92-34ff-4028-beb9-88780cddfbcd Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
5335de1e-a8d7-4493-8138-a8e46baf3d3a Environmental → Air → Unknown EF 3.1 kg 2
a9ae626f-2a64-4afd-bee5-bef2873e6411 Environmental → Ground → Agricultural EF 3.1 kg 2
a1fc104f-e3ed-482b-85b6-7ebb4f8674dd Environmental → Ground → Non-agricultural EF 3.1 kg 2
68885176526f8a5e8e4c9d06cca4292e48fd0978 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
047b9922-ef6a-4e89-ae70-d8dba5cff80c Environmental → Ground → Unknown EF 3.1 kg 2
ad08ee89-cdb6-46aa-88e0-e4cc62da9001 Environmental → Water → Long-term EF 3.1 kg 0
d1179754-d85e-43ee-afc1-cbe1522d7c81 Environmental → Water → Ocean EF 3.1 kg 2
8ea0afb6-238a-4591-a919-b68d7ce2f621 Environmental → Water → Surface water EF 3.1 kg 2
0eadbc5b-f427-4b0d-b8d7-f93034269668 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (66 changes)

Open the changes page

Full record

Flow object JSON 
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      "@value": "Cyclopropanecarboxylic acid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethyl-, (1S)-2-methyl-4-oxo-3-(2Z)-2,4-pentadien-1-yl-2-cyclopenten-1-yl ester, (1R,3R)-",
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      "@value": "Pyrethrin B",
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    },
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