Consensus flow list

Identity

Type
NeutralMolecule
CAS
141645-16-1
EC
464-300-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for (2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZJZKLBXEGZKOBW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3
IUPAC name chemrof:IUPAC_name (2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone
Molecular formula chemrof:molecular_formula C19H17NO5
Molecular mass chemrof:molecular_mass 339.347
Monoisotopic mass chemrof:monoisotopic_mass 339.110673
SMILES string chemrof:smiles_string CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1

Known URLs

8

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=141645-16-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.104.785 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.132.316 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50467068 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/73HKT5L2NJ enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.309.680A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11473234 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72514446 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
bd15ff55-68a2-411e-8f03-4fc80dd0a7f6 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
8686e225-5ec7-4457-8a19-57bc1363bc82 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
e241c71b-6075-46ca-b1d5-167457e6cde0 Environmental → Air → Indoor EF 3.1 kg 4
be96068d-dd59-41f8-8ae2-f16af322995a Environmental → Air → Long-term EF 3.1 kg 0
faaa83a1-5772-463c-815c-114821b359ee Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
c4782906-dd26-42f4-b8b8-46ab69061547 Environmental → Air → Unknown EF 3.1 kg 4
b6704982-f451-4c7d-97b2-bf657029e387 Environmental → Ground → Agricultural EF 3.1 kg 4
49c5b4f4-380f-4c87-9768-340d26eefcaa Environmental → Ground → Non-agricultural EF 3.1 kg 4
0a5a9c5a-25a3-42cc-a411-325167802774 Environmental → Ground → Unknown EF 3.1 kg 4
2c016a20-428a-4acd-bf9e-39184a2feb56 Environmental → Water → Long-term EF 3.1 kg 0
6dafb141-a074-4def-bf32-349945ae0a48 Environmental → Water → Ocean EF 3.1 kg 4
abb50b4e-c5b5-46d1-8570-6d0ec8400e9f Environmental → Water → Surface water EF 3.1 kg 4
a4182cc9-c63f-4d25-a0fd-b07e33d3cfd2 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-8bf21e80ee0e7dba",
  "prefLabel": [
    {
      "@value": "(2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(2-Butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(2-Butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)methanone",
      "@language": "en",
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      }
    },
    {
      "@value": "(2-Butyl-5-nitrobenzo[b]furan-3-yl)(4-hydroxyphenyl)methanone",
      "@language": "en",
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    },
    {
      "@value": "(2-Butyl-5-nitrobenzofuran-3-yl)(4-hydroxyphenyl)methanone",
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      }
    },
    {
      "@value": "2-(n-Butyl)-3-(4-hydroxybenzoyl)-5-nitrobenzofuran",
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    },
    {
      "@value": "2-Butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran",
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    },
    {
      "@value": "Methanone, (2-butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)-",
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}

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