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N-Bromoacetamide

fo-d5f12b8beb4f5b4e

Identity

Type
Neutral molecule
CAS
79-15-2
EC
201-181-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
30 across every transformer

Structure

Structure diagram for N-Bromoacetamide

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VBTQNRFWXBXZQR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C2H4BrNO/c1-2(5)4-3/h1H3,(H,4,5)
IUPAC name chemrof:IUPAC_name N-Bromoacetamide
Molecular formula chemrof:molecular_formula C2H4BrNO
Molecular mass chemrof:molecular_mass 137.964
Monoisotopic mass chemrof:monoisotopic_mass 136.947626
SMILES string chemrof:smiles_string CC(=O)NBr

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=79-15-2 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.074 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5024633 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1256514 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0AQ6MWH7ZB enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.228E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/4353 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3261 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q27236544 enrich_references.pubchem_identifier_url

Elementary flows

5
Flow Context Source Unit CFs
005df2f9-9630-4618-a4fd-d0907a64961e Environmental → Air → Aircraft cruise height EF 3.1 kg 0
df121573-6453-46fe-b314-097384842558 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
88de60b4-3b76-42d6-86aa-c107d3a002c4 Environmental → Air → Long-term EF 3.1 kg 0
16a47d90-2fa1-448f-8678-63d2a12794c4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
871e6a0a-8b3e-429a-9265-4e91321161fa Environmental → Air → Unknown EF 3.1 kg 0

History

Everything that changed this substance (30 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-d5f12b8beb4f5b4e",
  "prefLabel": [
    {
      "@value": "N-Bromoacetamide",
      "@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": "Acetamide, N-bromo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:79-15-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-15-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetobromamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:79-15-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-15-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C2H4BrNO"
      ],
      "attested_by": {
        "C2H4BrNO": [
          "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:4353"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)NBr"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "VBTQNRFWXBXZQR-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(=O)NBr"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N-Bromoacetamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)NBr"
          ]
        }
      ],
      "attested_by": {
        "CC(=O)NBr": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C2H4BrNO/c1-2(5)4-3/h1H3,(H,4,5)"
      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N-Bromoacetamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)NBr"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C2H4BrNO/c1-2(5)4-3/h1H3,(H,4,5)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "N-Bromoacetamide"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "N-Bromoacetamide"
        ]
      },
      "attested_by": {
        "N-Bromoacetamide": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        137.964
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)NBr"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)NBr"
          ]
        }
      ],
      "attested_by": {
        "137.964": [
          "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": [
        136.947626
      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)NBr"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)NBr"
          ]
        }
      ],
      "attested_by": {
        "136.947626": [
          "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=J4.228E",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:4353;CAS:79-15-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[79-15-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.001.074",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[79-15-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=79-15-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "79-15-2"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID5024633",
      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[79-15-2]"
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    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0AQ6MWH7ZB",
      "provenance": {
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        ],
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        "prov:wasDerivedFrom": "pubchem.by_cas[79-15-2]"
      }
    },
    {
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      "provenance": {
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    },
    {
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      }
    },
    {
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[79-15-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "005df2f9-9630-4618-a4fd-d0907a64961e",
    "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": [
        "79-15-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=79-15-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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          "@id": "https://commonchemistry.cas.org/detail?cas_rn=79-15-2"
        }
      ],
      "provenance": {
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    },
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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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