Brightway Flows 1.0
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3-amino-4-chlorobenzamide

fo-0173efe44fb68997

Identity

Type
Neutral molecule
CAS
19694-10-1
EC
243-231-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 3-amino-4-chlorobenzamide

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QHMDKGRWJVOUFU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H7ClN2O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H2,10,11)
IUPAC name chemrof:IUPAC_name 3-amino-4-chlorobenzamide
Molecular formula chemrof:molecular_formula C7H7ClN2O
Molecular mass chemrof:molecular_mass 170.599
Monoisotopic mass chemrof:monoisotopic_mass 170.024691
SMILES string chemrof:smiles_string NC(=O)c1ccc(Cl)c(N)c1

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=19694-10-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.039.287 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2066517 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J71.702I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/88200 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q72434216 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9cd2718c-c8a8-43bf-aac3-cec044ed15c4 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
ae69b6fb-2c52-4923-a7a9-3ebe35b338c9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
5d382ef6-ca5f-4b3f-b776-c44ccfc8f4f1 Environmental → Air → Indoor EF 3.1 kg 2
0e4c86a9-a382-4b9a-a930-40099641a20f Environmental → Air → Long-term EF 3.1 kg 0
b5058220-2bee-469d-9db9-bf2747104cf6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
3753565b-028a-43f6-bf8f-e65801796809 Environmental → Air → Unknown EF 3.1 kg 2
07187ccf-40ee-4d2a-91a4-afdc1967be49 Environmental → Ground → Agricultural EF 3.1 kg 2
637dce53-ed12-4ebe-881d-7de354eaf9be Environmental → Ground → Non-agricultural EF 3.1 kg 2
10c50cc0-6258-4bbf-be3e-5ce86d09953a Environmental → Ground → Unknown EF 3.1 kg 2
792cc49c-3742-43cb-a7eb-bd58346d4d2a Environmental → Water → Long-term EF 3.1 kg 0
e3860d78-b7bf-41db-8c0d-efd1f0720f18 Environmental → Water → Ocean EF 3.1 kg 2
1cefeda0-6d4d-4556-9b77-10dd4dfe8b7b Environmental → Water → Surface water EF 3.1 kg 2
7c57d98f-9ce8-40a2-a63c-4fdfebc4790a 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-0173efe44fb68997",
  "prefLabel": [
    {
      "@value": "3-amino-4-chlorobenzamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "3-Amino-4-chlorobenzenecarboxamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=19694-10-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Chloro-3-aminobenzamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:19694-10-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=19694-10-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzamide, 3-amino-4-chloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=19694-10-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
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        "C7H7ClN2O"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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        "QHMDKGRWJVOUFU-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      "rdfs:label": "InChIKey",
      "provenance": [
        {
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        {
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "NC(=O)c1ccc(Cl)c(N)c1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "NC(=O)c1ccc(Cl)c(N)c1"
          ]
        }
      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H7ClN2O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H2,10,11)"
      ],
      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H7ClN2O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H2,10,11)": [
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      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3-amino-4-chlorobenzamide"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "3-amino-4-chlorobenzamide": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C=C1C(=O)N)N)Cl"
          ]
        },
        {
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          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
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        ]
      },
      "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": [
        170.024691
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C=C1C(=O)N)N)Cl"
          ]
        },
        {
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          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "170.024691": [
          "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=J71.702I",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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      }
    },
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    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[19694-10-1]"
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    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72434216",
      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[19694-10-1]"
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    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "07187ccf-40ee-4d2a-91a4-afdc1967be49",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "19694-10-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=19694-10-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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          "@id": "https://commonchemistry.cas.org/detail?cas_rn=19694-10-1"
        }
      ],
      "provenance": {
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    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
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      ],
      "provenance": {
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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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