Consensus flow list

Identity

Type
Molecular complex
CAS
64049-29-2
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 4,4'-methylene-bis(2-chloroaniline) Dihydrochloride

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XLQJBBWGIDGYQI-UHFFFAOYSA-N, YEPFYODWRQJPHO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H12Cl2N2.2ClH/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9;;/h1-4,6-7H,5,16-17H2;2*1H
IUPAC name chemrof:IUPAC_name 4,4'-methylene-bis(2-chloroaniline) Dihydrochloride
Molecular formula chemrof:molecular_formula C13H13Cl3N2, C13H14Cl4N2
SMILES string chemrof:smiles_string Cl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl

Known URLs

6

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=64049-29-2 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0020866 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/131856685 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/46873 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5284426 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81983633 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3e4d77a5-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-9407-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ffa08cf0-3aec-4415-bd3b-b0454a54a258 Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-9406-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9408-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-9405-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-9403-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-940c-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-9404-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-940a-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-a264-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
4d9a8790-3ddd-11dd-9409-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
4d9a8790-3ddd-11dd-940b-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-db4ddcefac1689b3",
  "prefLabel": [
    {
      "@value": "4,4'-methylene-bis(2-chloroaniline) Dihydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H13Cl3N2",
        "C13H14Cl4N2"
      ],
      "attested_by": {
        "C13H13Cl3N2": [
          "enrich_references.pubchem_semantic"
        ],
        "C13H14Cl4N2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "XLQJBBWGIDGYQI-UHFFFAOYSA-N",
        "YEPFYODWRQJPHO-UHFFFAOYSA-N"
      ],
      "attested_by": {
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        ],
        "YEPFYODWRQJPHO-UHFFFAOYSA-N": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Cl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"
      ],
      "provenance": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"
          ]
        }
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C13H12Cl2N2.2ClH/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9;;/h1-4,6-7H,5,16-17H2;2*1H"
      ],
      "provenance": [
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C13H12Cl2N2.2ClH/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9;;/h1-4,6-7H,5,16-17H2;2*1H": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "4,4'-methylene-bis(2-chloroaniline) Dihydrochloride"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
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          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
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      "provenance": {
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    },
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    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[64049-29-2]"
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    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81983633",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[64049-29-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "08a91e70-3ddc-11dd-a264-0050c2490048",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/MolecularComplex"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
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        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "64049-29-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=64049-29-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        }
      ],
      "provenance": {
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        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/MolecularComplex"
  ]
}

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