Consensus flow list

Identity

Type
Neutral molecule
CAS
79-08-3
EC
201-175-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Bromoacetic Acid

Alternative labels

11

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KDPAWGWELVVRCH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)
IUPAC name chemrof:IUPAC_name Bromoacetic Acid
Molecular formula chemrof:molecular_formula C2H3BrO2
Molecular mass chemrof:molecular_mass 138.948
Monoisotopic mass chemrof:monoisotopic_mass 137.931641
SMILES string chemrof:smiles_string O=C(O)CBr

Known URLs

16

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=79-08-3 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.069 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7021495 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB02198 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=141 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL60851 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2B3HS32431 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.492C enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA01090074 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=1760 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL60851 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6227 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1938 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3425 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q421323 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Bromoacetic_acid enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
8f89bdb1-52a5-40ae-a29f-f49d8772863f Environmental → Air → Aircraft cruise height EF 3.1 kg 4
3f6bc9a7-1e63-4b11-ad9a-30e3a4577c56 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
92817f40-14c8-4595-b7ec-0fb373bd57d0 Environmental → Air → Indoor EF 3.1 kg 4
c339a31a-0d3b-44d2-94f9-f8a9b3754018 Environmental → Air → Long-term EF 3.1 kg 0
5617f346-96e4-40af-aeaa-0e44addf2068 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
bd8eea74-e088-470c-8698-fc2dcbcea9e5 Environmental → Air → Unknown EF 3.1 kg 4
4823ebd3-9dda-412c-90e4-e82ba303dae7 Environmental → Ground → Agricultural EF 3.1 kg 4
784a7814-e674-4729-a3c3-ba4faf2f1277 Environmental → Ground → Non-agricultural EF 3.1 kg 4
9c56e308-009d-4c3d-872d-7fd60f9f18ee Environmental → Ground → Unknown EF 3.1 kg 4
c26a9858-1e63-4796-abe4-03f16ff5446a Environmental → Water → Long-term EF 3.1 kg 0
fb9a469e-d0a2-4fe3-950e-6b39f1fe9a88 Environmental → Water → Ocean EF 3.1 kg 4
d750eef1-2012-49d6-8b50-6c00afa0b7e2 Environmental → Water → Surface water EF 3.1 kg 4
fba0e411-d577-4259-a0a6-97925d592b52 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-9c0830c294aa89d8",
  "prefLabel": [
    {
      "@value": "Bromoacetic Acid",
      "@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-Bromoacetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=79-08-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Bromoethanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=79-08-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, 2-bromo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, bromo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=79-08-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bromoacetate ion",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "Bromoethanoic acid",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carboxymethyl bromide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=79-08-3"
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MBAA",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=79-08-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Monobromoacetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
    {
      "@value": "To NTu",
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    },
    {
      "@value": "α-Bromoacetic acid",
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  "properties": {
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        "C2H3BrO2"
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      "rdfs:label": "Molecular formula",
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    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "KDPAWGWELVVRCH-UHFFFAOYSA-N"
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      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
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      ],
      "provenance": [
        {
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)"
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      "provenance": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
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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": [
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      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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          "CID:6227;CAS:79-08-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[79-08-3]"
      }
    }
  ],
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    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "3f6bc9a7-1e63-4b11-ad9a-30e3a4577c56",
    "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": [
        "79-08-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=79-08-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=79-08-3"
        }
      ],
      "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": [
        "201-175-8"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=201-175-8"
      ],
      "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/NeutralMolecule"
  ]
}

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