Consensus flow list

M-phenoxybenzyl Cis-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate

fo-3a0a48b8fa4c93e4

Identity

Type
NeutralMolecule
CAS
61949-76-6
EC
263-346-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for M-phenoxybenzyl Cis-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate

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

8

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RLLPVAHGXHCWKJ-HKUYNNGSSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3, InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1(C)[C@H](C(=O)OCc2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Cl)Cl
IUPAC name chemrof:IUPAC_name trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester, trans-(1R,3R)-3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylic acid (3-phenoxybenzyl) ester, trans-(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate, trans-(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylate, trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[2,2-bis(chloranyl)ethenyl]-2,2-dimethyl-cyclopropane-1-carboxylate
Molecular formula chemrof:molecular_formula C21H20Cl2O3
Molecular mass chemrof:molecular_mass 391.294
Monoisotopic mass chemrof:monoisotopic_mass 390.07895
SMILES string chemrof:smiles_string CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=54774-45-7 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=61949-76-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:233594 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.057.570 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0038338 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5052208 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL589356 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/620Q217008 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GC30YV53C8 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J85.254F enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=144188 enrich_references.pubchem_identifier_url
pesticides pesticides:permethrin enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/40463 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/27183507 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/39277424 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q81976709 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
8e3f8196-8dd9-4e47-b45a-4d2c54a29106 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
39eba756-d4d1-422a-88d2-32c67c3d5daa Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
0d92bcb0-ba39-4dc8-958c-28636f071ea1 Environmental → Air → Indoor EF 3.1 kg 2
037a0845-8951-45d9-ab51-4779ea469d0b Environmental → Air → Long-term EF 3.1 kg 0
89309cce-58ae-4526-94f5-9efdb81c8cce Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
d4d30c0a-422d-4faa-8f57-fd1229e9a2e1 Environmental → Air → Unknown EF 3.1 kg 2
4543a453-54ea-4b76-ab1a-2ad48a471027 Environmental → Ground → Agricultural EF 3.1 kg 2
b8d19071-16e8-447a-8725-03f232d1ad69 Environmental → Ground → Non-agricultural EF 3.1 kg 2
80cfb9a96c9f8ed2973f668d5f247aea97b55ec2 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
6b0f0b17-ddba-4a8f-9cdf-6da49769121b Environmental → Ground → Unknown EF 3.1 kg 2
b8ab68c4-4bb1-447b-a571-1c088de1e6b3 Environmental → Water → Long-term EF 3.1 kg 0
92b53afa-df34-494f-9c55-96cea0b70242 Environmental → Water → Ocean EF 3.1 kg 2
341dbb2f-5096-4150-a731-bd1b91b2f51b Environmental → Water → Surface water EF 3.1 kg 2
f6b56e61-2f00-410d-a922-608b5430a43c 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 
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