Consensus flow list

Identity

Type
Molecular complex
CAS
283167-56-6
EC
424-460-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for N-methyl-o-phenylenediamine 0.77 Phosphate

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OOZKQOFEBPDHPA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H10N2.H3O4P/c1-9-7-5-3-2-4-6(7)8;1-5(2,3)4/h2-5,9H,8H2,1H3;(H3,1,2,3,4)
IUPAC name chemrof:IUPAC_name 1,2-Benzenediamine, N-methyl-, phosphate
Molecular formula chemrof:molecular_formula C7H13N2O4P
Molecular mass chemrof:molecular_mass 220.165
Monoisotopic mass chemrof:monoisotopic_mass 220.061294
SMILES string chemrof:smiles_string CNc1ccccc1N.O=P(O)(O)O

Known URLs

4

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=283167-56-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.102.298 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10198339 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/156595679 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
964fe60f-0c00-4ddd-9632-e86ec420ac5e Environmental → Air → Aircraft cruise height EF 3.1 kg 4
d0bcd2fc-b64f-4833-9053-51e58eb41f5b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
acccd1b1-5135-414d-a3f8-f2e9e9388e44 Environmental → Air → Indoor EF 3.1 kg 4
ac900a40-e5e2-4bbe-8260-20a6e49c15c8 Environmental → Air → Long-term EF 3.1 kg 0
ce598dc4-17d1-4286-8f6d-5c9dfcbec150 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
4efe923f-bbd1-4dac-8028-5dde82ca3e41 Environmental → Air → Unknown EF 3.1 kg 4
fed6c4a7-8ba2-4c94-b801-2d57f9593fa2 Environmental → Ground → Agricultural EF 3.1 kg 4
99e9a93d-b804-4daf-b616-4a05ab4a2606 Environmental → Ground → Non-agricultural EF 3.1 kg 4
af009747-d224-426a-b37f-16cd2a592981 Environmental → Ground → Unknown EF 3.1 kg 4
bab2de75-2de9-4be9-b6bc-73cb6147b8de Environmental → Water → Long-term EF 3.1 kg 0
603480c2-6ad6-4a19-bee4-bf659731e8aa Environmental → Water → Ocean EF 3.1 kg 4
a254d739-cc93-46f5-8167-ce1c0c88a215 Environmental → Water → Surface water EF 3.1 kg 4
82e7c04b-ef81-490f-9b60-2bd4f924be10 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-f9c76a2542d833bd",
  "prefLabel": [
    {
      "@value": "N-methyl-o-phenylenediamine 0.77 Phosphate",
      "@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": "1,2-Benzenediamine, N-methyl-, phosphate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:283167-56-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=283167-56-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H13N2O4P"
      ],
      "attested_by": {
        "C7H13N2O4P": [
          "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:10198339",
            "CID:156595679"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CNc1ccccc1N.O=P(O)(O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "OOZKQOFEBPDHPA-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "OOZKQOFEBPDHPA-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": [
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          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CNc1ccccc1N.O=P(O)(O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CNc1ccccc1N.O=P(O)(O)O"
      ],
      "provenance": [
        {
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CNc1ccccc1N.O=P(O)(O)O"
          ]
        }
      ],
      "attested_by": {
        "CNc1ccccc1N.O=P(O)(O)O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H10N2.H3O4P/c1-9-7-5-3-2-4-6(7)8;1-5(2,3)4/h2-5,9H,8H2,1H3;(H3,1,2,3,4)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,2-Benzenediamine, N-methyl-, phosphate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CNc1ccccc1N.O=P(O)(O)O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H10N2.H3O4P/c1-9-7-5-3-2-4-6(7)8;1-5(2,3)4/h2-5,9H,8H2,1H3;(H3,1,2,3,4)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,2-Benzenediamine, N-methyl-, phosphate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,2-Benzenediamine, N-methyl-, phosphate"
        ]
      },
      "attested_by": {
        "1,2-Benzenediamine, N-methyl-, phosphate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        220.165
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CNC1=CC=CC=C1N.OP(=O)(O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CNc1ccccc1N.O=P(O)(O)O"
          ]
        }
      ],
      "attested_by": {
        "220.165": [
          "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": [
        220.061294
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CNC1=CC=CC=C1N.OP(=O)(O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CNc1ccccc1N.O=P(O)(O)O"
          ]
        }
      ],
      "attested_by": {
        "220.061294": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.102.298",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:156595679;CAS:283167-56-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[283167-56-6]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=283167-56-6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[283167-56-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/10198339",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[283167-56-6]"
      }
    },
    {
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[283167-56-6]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "4efe923f-bbd1-4dac-8028-5dde82ca3e41",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/MolecularComplex"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "283167-56-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=283167-56-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=283167-56-6"
        }
      ],
      "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": [
        "424-460-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=424-460-0"
      ],
      "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/MolecularComplex"
  ]
}

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