Phenopylate

1-Pyrrolidinecarboxylic acid, 2,4-dichlorophenyl ester
2,4-Dichlorophenyl 1-pyrrolidinecarboxylate

Property	Value
InChI2D key string chemrof:inchi2d_key_string	WKMRIBJBDSRIMJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C11H11Cl2NO2/c12-8-3-4-10(9(13)7-8)16-11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2
IUPAC name chemrof:IUPAC_name	1-Pyrrolidinecarboxylic acid, 2,4-dichlorophenyl ester
Molecular formula chemrof:molecular_formula	C11H11Cl2NO2
Molecular mass chemrof:molecular_mass	260.12
Monoisotopic mass chemrof:monoisotopic_mass	259.016684
SMILES string chemrof:smiles_string	O=C(Oc1ccc(Cl)cc1Cl)N1CCCC1

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=40575-34-6	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID60876304	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2270221	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J18.953G	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/92317	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q82857916	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
85006391-898a-4373-8031-31b001166ef9	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
6c821695-ef91-4efc-8131-2516aef26742	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
04bbc698-4e00-49cd-a6c2-d643733d0a41	Environmental → Air → Indoor	EF 3.1	kg	2
d17a2e61-9e45-4fa5-844f-544245ad6a86	Environmental → Air → Long-term	EF 3.1	kg	0
5b744d39-b238-44f8-b897-f55a33e99fcf	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
9c3c9068-dd1e-4b27-9feb-a063f596e3ae	Environmental → Air → Unknown	EF 3.1	kg	2
21001ccd-86f7-4813-8c51-065348caa578	Environmental → Ground → Agricultural	EF 3.1	kg	2
2260e9d7-9346-4192-b392-f9e131a11bbb	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
aa4b1fef-280e-41d4-a2bd-ce03973e0164	Environmental → Ground → Unknown	EF 3.1	kg	2
01c1050c-fd25-42b4-9cf3-e2bd7eab6d7a	Environmental → Water → Long-term	EF 3.1	kg	0
1aa4de50-42d8-4f04-a36c-b55a6bebce5e	Environmental → Water → Ocean	EF 3.1	kg	2
1ee5c5d1-16a4-46b1-9745-82c3892a8f65	Environmental → Water → Surface water	EF 3.1	kg	2
411e9b23-ece6-4dde-9e39-909c4357552d	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-630edb3736e2cfb3",
  "prefLabel": [
    {
      "@value": "Phenopylate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Pyrrolidinecarboxylic acid, 2,4-dichlorophenyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:40575-34-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=40575-34-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Dichlorophenyl 1-pyrrolidinecarboxylate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:40575-34-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=40575-34-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H11Cl2NO2"
      ],
      "attested_by": {
        "C11H11Cl2NO2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:92317"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Oc1ccc(Cl)cc1Cl)N1CCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "WKMRIBJBDSRIMJ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "WKMRIBJBDSRIMJ-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:92317"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Oc1ccc(Cl)cc1Cl)N1CCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C(Oc1ccc(Cl)cc1Cl)N1CCCC1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-Pyrrolidinecarboxylic acid, 2,4-dichlorophenyl ester"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Oc1ccc(Cl)cc1Cl)N1CCCC1"
          ]
        }
      ],
      "attested_by": {
        "O=C(Oc1ccc(Cl)cc1Cl)N1CCCC1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C11H11Cl2NO2/c12-8-3-4-10(9(13)7-8)16-11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-Pyrrolidinecarboxylic acid, 2,4-dichlorophenyl ester"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Oc1ccc(Cl)cc1Cl)N1CCCC1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H11Cl2NO2/c12-8-3-4-10(9(13)7-8)16-11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1-Pyrrolidinecarboxylic acid, 2,4-dichlorophenyl ester"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1-Pyrrolidinecarboxylic acid, 2,4-dichlorophenyl ester"
        ]
      },
      "attested_by": {
        "1-Pyrrolidinecarboxylic acid, 2,4-dichlorophenyl ester": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        260.12
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1CCN(C1)C(=O)OC2=C(C=C(C=C2)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Oc1ccc(Cl)cc1Cl)N1CCCC1"
          ]
        }
      ],
      "attested_by": {
        "260.12": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        259.016684
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1CCN(C1)C(=O)OC2=C(C=C(C=C2)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Oc1ccc(Cl)cc1Cl)N1CCCC1"
          ]
        }
      ],
      "attested_by": {
        "259.016684": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J18.953G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92317;CAS:40575-34-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40575-34-6]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=40575-34-6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92317;CAS:40575-34-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40575-34-6]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID60876304",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92317;CAS:40575-34-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40575-34-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/92317",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92317;CAS:40575-34-6"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[40575-34-6]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2270221",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92317;CAS:40575-34-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40575-34-6]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82857916",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92317;CAS:40575-34-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40575-34-6]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "01c1050c-fd25-42b4-9cf3-e2bd7eab6d7a",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "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": [
        "40575-34-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=40575-34-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=40575-34-6"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Phenopylate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard