Consensus flow list

Identity

Type
Neutral molecule
CAS
631-64-1
EC
211-165-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Dibromoacetic Acid

Alternative labels

6

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SIEILFNCEFEENQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)
IUPAC name chemrof:IUPAC_name Dibromoacetic Acid
Molecular formula chemrof:molecular_formula C2H2Br2O2
Molecular mass chemrof:molecular_mass 217.844
Monoisotopic mass chemrof:monoisotopic_mass 215.84215, 215.842154
SMILES string chemrof:smiles_string O=C(O)C(Br)Br

Known URLs

21

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=631-64-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90124 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.010.151 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.11926.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1023815 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL449362 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7FUW62YY5L enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J531B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C20123 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C20123 enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA01090076 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA01090076 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=1762 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12433 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/23348848 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25556763 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25955755 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26052022 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26188195 enrich_references.chebi_xrefs
reaxys reaxys:1700457 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q18533477 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1912a8fa-11f2-4148-bfa6-742803d58c01 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4e350535-724d-4284-bfb6-9a54e7d14f9f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
d997c43e-188d-4751-93c3-cdbd55b2b633 Environmental → Air → Indoor EF 3.1 kg 2
203039cd-79ca-4b09-b272-a4b4a080634f Environmental → Air → Long-term EF 3.1 kg 0
931e137a-c3ea-41b6-91b7-00dd5e9ccb9e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
91a01e72-d8f1-421f-8868-32fdcfb712eb Environmental → Air → Unknown EF 3.1 kg 2
10996768-d20f-476d-9806-6f06793a2412 Environmental → Ground → Agricultural EF 3.1 kg 2
866b988b-a02e-4ccb-b976-286775d3c3ae Environmental → Ground → Non-agricultural EF 3.1 kg 2
bcf1235d-3deb-4f90-9ce1-b8cb451c40b1 Environmental → Ground → Unknown EF 3.1 kg 2
14d51818-f175-48f0-9825-06e1dcb6df1a Environmental → Water → Long-term EF 3.1 kg 0
108021f2-b3c6-4bf5-8366-ad29c240b9f7 Environmental → Water → Ocean EF 3.1 kg 2
7141bd25-8cec-4593-b39b-91c636501c0e Environmental → Water → Surface water EF 3.1 kg 2
80dccdb2-6468-49a4-9b26-53dac55d6664 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-96bb1622bfd4038d",
  "prefLabel": [
    {
      "@value": "Dibromoacetic Acid",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,2-Dibromoacetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,2-dibromoethanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Acetic acid, 2,2-dibromo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, dibromo-",
      "@language": "en",
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      "provenance": {
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    {
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    {
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