Consensus flow list

Identity

Type
Neutral molecule
CAS
18181-80-1
EC
242-070-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Bromopropylate

Alternative labels

13

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FOANIXZHAMJWOI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3
IUPAC name chemrof:IUPAC_name Benzeneacetic acid, 4-bromo-α-(4-bromophenyl)-α-hydroxy-, 1-methylethyl ester
Molecular formula chemrof:molecular_formula C17H16Br2O3
Molecular mass chemrof:molecular_mass 428.12
Monoisotopic mass chemrof:monoisotopic_mass 425.946619
SMILES string chemrof:smiles_string CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1

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=18181-80-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.038.231 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1034397 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1867780 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3U468ZM257 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.435K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/28936 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q2926021 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Bromopropylate enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
d4356102-8f3e-4bf0-b86c-ae0a1d112c3c Environmental → Air → Aircraft cruise height EF 3.1 kg 4
c643e920-2cc1-4653-98f7-34412c5444da Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
736cb6f1-7c1c-447a-b58e-58de65a3cb11 Environmental → Air → Indoor EF 3.1 kg 4
3dcde1f1-2727-48de-ac0f-ee35d89409a2 Environmental → Air → Long-term EF 3.1 kg 0
4ca74172-bf7a-45a6-9a49-29825c5fd5c3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
892142ba-4205-42fb-8d5a-73a784b1b6ce Environmental → Air → Unknown EF 3.1 kg 4
7f3b15fe-5f8f-4c27-b6af-93fabb4fa35d Environmental → Ground → Agricultural EF 3.1 kg 4
e97a7ed7-57bd-4d66-a644-481d4173000b Environmental → Ground → Non-agricultural EF 3.1 kg 4
e166c94d72d5f292fdda196926eb65f30b22a29b Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
8e93780e-11e9-40b1-b888-b257db107102 Environmental → Ground → Unknown EF 3.1 kg 4
2df0ea92-b864-429a-af0e-9811558f116c Environmental → Water → Long-term EF 3.1 kg 0
b828400d-43ad-4207-880c-d71f943f6ddd Environmental → Water → Ocean EF 3.1 kg 4
1ccfa00e-ef52-4535-b6c6-e03eeaa05b55 Environmental → Water → Surface water EF 3.1 kg 4
12c474e1-4471-47dc-ab66-fad72618a537 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-8c05cc61e88fd8dd",
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    {
      "@value": "Bromopropylate",
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    {
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        "https://commonchemistry.cas.org/detail?cas_rn=18181-80-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=18181-80-1"
        }
      ],
      "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": [
        "242-070-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=242-070-7"
      ],
      "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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