Consensus flow list

S-bioallethrin

fo-4535eb88dd3c4867

Identity

Type
NeutralMolecule
CAS
28434-00-6
EC
249-013-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for S-bioallethrin

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

24

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ZCVAOQKBXKSDMS-PVAVHDDUSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O
IUPAC name chemrof:IUPAC_name (1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
Molecular formula chemrof:molecular_formula C19H26O3
Molecular mass chemrof:molecular_mass 302.414
Monoisotopic mass chemrof:monoisotopic_mass 302.18819, 302.188195
SMILES string chemrof:smiles_string C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O

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
beilstein beilstein:2059862 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=28434-00-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39115 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.044.542 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0228 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2039336 enrich_references.pubchem_identifier_url
drugcentral drugcentral:4354 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/4354 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1887350 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GFF4AL7FRM enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Y8J603E78R enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J16.996J enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR0102060006 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR0102060006 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28036 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/62829 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3082 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3352 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q14715593 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
751b6849-3a71-4c24-9709-544928cd911a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4c22dd7a-0566-4c82-8fc7-96a08435a17b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
59d5016e-974d-451f-bd35-7594b3854f98 Environmental → Air → Indoor EF 3.1 kg 2
2d7ccabb-7add-4055-95e0-6a8c4033e335 Environmental → Air → Long-term EF 3.1 kg 0
547a9da5-a65d-4502-902a-df322b478a56 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
73362b30-e3fe-43c5-bcc1-55ce16320a52 Environmental → Air → Unknown EF 3.1 kg 2
be808349-38dd-478d-8e66-215918ae8d38 Environmental → Ground → Agricultural EF 3.1 kg 2
456742ba-4b08-4157-928e-a9ee03c1fef1 Environmental → Ground → Non-agricultural EF 3.1 kg 2
3d97579c6f6804bf7744a8e6a148f9da69fba36b Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
0201c9e6-7bfe-4c2a-b533-7f2aea655054 Environmental → Ground → Unknown EF 3.1 kg 2
74f3beaa-1407-41c2-822c-519667fcb0a3 Environmental → Water → Long-term EF 3.1 kg 0
3f2315fe-45ae-4c6b-a258-bfe5e266b198 Environmental → Water → Ocean EF 3.1 kg 2
08c8576c-7f09-4045-b1a1-64c54313174f Environmental → Water → Surface water EF 3.1 kg 2
c8ef1125-32c8-4e7a-9afc-276bfd9dd764 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-4535eb88dd3c4867",
  "prefLabel": [
    {
      "@value": "S-bioallethrin",
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  "altLabel": [
    {
      "@value": "(+)-trans-Allethrin",
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      "@value": "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate",
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    },
    {
      "@value": "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate",
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    },
    {
      "@value": "(S)-3-allyl-3-methyl-4-oxocyclopent-2-enyl (+)-trans-chrysanthemate",
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      "@value": "AI 3-29024",
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      }
    },
    {
      "@value": "bioallethrin S-cyclopentenyl",
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      "@value": "bioallethrin S-cyclopentenyl isomer",
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      }
    },
    {
      "@value": "Bioallethrin-S-cyclopentenyl",
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    },
    {
      "@value": "Bioallethrin-S-cyclopentyl",
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      "@value": "Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, (1S)-2-methyl-4-oxo-3-(2-propen-1-yl)-2-cyclopenten-1-yl ester, (1R,3R)-",
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      }
    },
    {
      "@value": "Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (1S)-2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester, (1R,3R)-",
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        ],
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      }
    },
    {
      "@value": "Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester, [1R-[1α(S*),3β]]-",
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        ],
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      }
    },
    {
      "@value": "Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, trans-(+)-, ester with (+)-2-allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "d-Allethrolone chrysanthemumate",
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        ],
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      }
    },
    {
      "@value": "d-Allethrolone d-trans-chrysanthemate",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "d-trans-(1-Methyl-2-allyl-3-oxo-1-cyclopenten-5-yl)chrysanthemumate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "d-trans-Allethrin",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Esbioallethrin",
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      }
    },
    {
      "@value": "Esbiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=28434-00-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Esdepallethrin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Esdepallethrine",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Shieldtox Red Coil",
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      "provenance": {
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      }
    },
    {
      "@value": "trans-(+)-allethrin",
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    },
    {
      "@value": "Wasp Killer II",
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  ],
  "properties": {
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