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2,3-naphthylenediamine

fo-50ad155540fd269a

Identity

Type
Neutral molecule
CAS
771-97-1
EC
212-241-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2,3-naphthylenediamine

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XTBLDMQMUSHDEN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H10N2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6H,11-12H2
IUPAC name chemrof:IUPAC_name 2,3-Diaminonaphthalene
Molecular formula chemrof:molecular_formula C10H10N2
Molecular mass chemrof:molecular_mass 158.204
Monoisotopic mass chemrof:monoisotopic_mass 158.084398
SMILES string chemrof:smiles_string Nc1cc2ccccc2cc1N

Known URLs

9

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=771-97-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.011.128 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4061121 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=62692 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2BNZ6BRS87 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0245385 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J79.947E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/69872 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27254527 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
2d4445f8-47ae-4d1d-a64e-4813328f9727 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
781857cd-ca98-4747-8081-4643dbbaaa98 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
aa84eee0-1e00-41d3-ada3-dad0e86ffbb9 Environmental → Air → Indoor EF 3.1 kg 2
09c785ab-af77-4c2e-80e9-b3adedce9b5f Environmental → Air → Long-term EF 3.1 kg 0
2dc3869d-eebc-49af-902d-d354d2795ad7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
d3fe150c-9cc2-47d5-bd4c-8aa22fbdd663 Environmental → Air → Unknown EF 3.1 kg 2
4424c3af-bc48-4964-a3e8-0b42bf8ce2f8 Environmental → Ground → Agricultural EF 3.1 kg 2
ed48ea0c-763a-4f68-ba2e-384475d9958e Environmental → Ground → Non-agricultural EF 3.1 kg 2
beb57978-88b5-4695-aef1-73722dce9f5f Environmental → Ground → Unknown EF 3.1 kg 2
192543fc-4116-4d8f-be64-049211ba9267 Environmental → Water → Long-term EF 3.1 kg 0
67b6023a-485b-44b5-a7aa-2954cad64b85 Environmental → Water → Ocean EF 3.1 kg 2
cc262e71-83dd-4d7d-99bc-a08d637072e7 Environmental → Water → Surface water EF 3.1 kg 2
83bc5c8f-a52f-44f2-beaa-7e2b7eb28b44 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-50ad155540fd269a",
  "prefLabel": [
    {
      "@value": "2,3-naphthylenediamine",
      "@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": "2,3-Diaminonaphthalene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:771-97-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=771-97-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,3-Naphthalenediamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:771-97-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=771-97-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H10N2"
      ],
      "attested_by": {
        "C10H10N2": [
          "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:69872"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cc2ccccc2cc1N"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "XTBLDMQMUSHDEN-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      "rdfs:label": "InChIKey",
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        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
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      "provenance": [
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          "prov:wasGeneratedBy": "opsin_iupac",
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        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cc2ccccc2cc1N"
          ]
        }
      ],
      "attested_by": {
        "Nc1cc2ccccc2cc1N": [
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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/C10H10N2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6H,11-12H2"
      ],
      "provenance": [
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2,3-Diaminonaphthalene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cc2ccccc2cc1N"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H10N2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6H,11-12H2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2,3-Diaminonaphthalene"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2,3-Diaminonaphthalene"
        ]
      },
      "attested_by": {
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          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        158.204
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC=C2C=C(C(=CC2=C1)N)N"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cc2ccccc2cc1N"
          ]
        }
      ],
      "attested_by": {
        "158.204": [
          "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": [
        158.084398
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cc2ccccc2cc1N"
          ]
        }
      ],
      "attested_by": {
        "158.084398": [
          "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=J79.947E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:69872;CAS:771-97-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[771-97-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.011.128",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:69872;CAS:771-97-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[771-97-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=771-97-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "771-97-1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID4061121",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[771-97-1]"
      }
    },
    {
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      "provenance": {
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        "prov:hadPrimarySource": [
          "CID:69872;CAS:771-97-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[771-97-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2BNZ6BRS87",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:69872;CAS:771-97-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[771-97-1]"
      }
    },
    {
      "@id": "https://hmdb.ca/metabolites/HMDB0245385",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[771-97-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/69872",
      "provenance": {
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        "prov:hadPrimarySource": [
          "CID:69872;CAS:771-97-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[771-97-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27254527",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:69872;CAS:771-97-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[771-97-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "09c785ab-af77-4c2e-80e9-b3adedce9b5f",
    "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": [
        "771-97-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=771-97-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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        }
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
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      "rdfs:seeAlso": [
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "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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