Consensus flow list

Α-cyano-3-phenoxybenzyl [1R-[1α(S*),3β]]-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate

fo-3d3358580c3fc139

Identity

Type
Neutral molecule
CAS
65732-07-2
EC
265-899-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
61 across every transformer

Structure

Structure diagram for Α-cyano-3-phenoxybenzyl [1R-[1α(S*),3β]]-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.

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KAATUXNTWXVJKI-GGPKGHCWSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1
IUPAC name chemrof:IUPAC_name Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (S)-cyano(3-phenoxyphenyl)methyl ester, (1R,3S)-
Molecular formula chemrof:molecular_formula C22H19Cl2NO3
Molecular mass chemrof:molecular_mass 416.304
Monoisotopic mass chemrof:monoisotopic_mass 415.074199
SMILES string chemrof:smiles_string CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1

Known URLs

10

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=65732-07-2 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39338 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.059.891 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8058247 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/63368KV4PY enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/ZE304V7A62 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J307.471D enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56244 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/91691 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27119821 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
843a0ed0-2980-4087-b86d-faa06298a343 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4131d170-0bfd-4ee0-8f0f-8202bbd35a82 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ce0695c5-6bcb-45a3-8a63-1408de150713 Environmental → Air → Indoor EF 3.1 kg 2
4595596f-4f74-46af-bfa1-b71dfa1c42c7 Environmental → Air → Long-term EF 3.1 kg 0
c3d69e54-6c94-42a7-b9f8-7a0cf8ad6310 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ad7107e5-de2c-4715-8a56-8e47eff1c0ec Environmental → Air → Unknown EF 3.1 kg 2
bbfc87da-4063-4bfd-9668-3a263a0effb6 Environmental → Ground → Agricultural EF 3.1 kg 2
3735e035-ddef-4e8c-b131-da6eabade74e Environmental → Ground → Non-agricultural EF 3.1 kg 2
f08d96aa-5558-4447-8cc6-7074968f9181 Environmental → Ground → Unknown EF 3.1 kg 2
23c1b66f-13b6-482d-af56-1f2377c6ed1e Environmental → Water → Long-term EF 3.1 kg 0
d814cbd1-d317-48ca-9a37-43cb597d7ad4 Environmental → Water → Ocean EF 3.1 kg 2
7a1f0233-5f80-4933-9c66-7c5f0180ff7a Environmental → Water → Surface water EF 3.1 kg 2
9e623f6a-e6a0-4e14-a960-693173e4bcd6 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (61 changes)

Open the changes page

Full record

Flow object JSON 
{
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    {
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        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "65732-07-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=65732-07-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=65732-07-2"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "265-899-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=265-899-6"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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