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Benzo[b]thiophene 1,1-dioxide

fo-f80021592590ea69

Identity

Type
Neutral molecule
CAS
825-44-5
EC
212-544-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Benzo[b]thiophene 1,1-dioxide

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FRJNKYGTHPUSJR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H
IUPAC name chemrof:IUPAC_name Benzo[b]thiophene 1,1-dioxide
Molecular formula chemrof:molecular_formula C8H6O2S
Molecular mass chemrof:molecular_mass 166.201
Monoisotopic mass chemrof:monoisotopic_mass 166.00885
SMILES string chemrof:smiles_string O=S1(=O)C=Cc2ccccc21

Known URLs

10

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=825-44-5 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:194821 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.011.404 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00231796 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=82162 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL349894 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/JHF9X2MG7W enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.677.036A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/69997 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q83112739 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
24cf208b-e2c2-44ef-94b5-304b0e3a5c2c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5615870d-3b0d-4ebd-8b0d-0ba16b190bab Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
0223a159-4807-44ae-8789-0cfc0ce2fb5f Environmental → Air → Indoor EF 3.1 kg 2
de4cb05f-f82f-45e8-8e0e-ba49e63fff7c Environmental → Air → Long-term EF 3.1 kg 0
5df0be61-e945-4fc4-afa7-68f948b620a2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
de3794f3-2b67-462f-b6cd-d3f4191aa5d5 Environmental → Air → Unknown EF 3.1 kg 2
a8eef6df-43f9-42b1-b32e-8393b5725fcb Environmental → Ground → Agricultural EF 3.1 kg 2
c017bb3c-ccc3-446c-9c76-ba3f96f8a21a Environmental → Ground → Non-agricultural EF 3.1 kg 2
f0e8a24b-b62b-4dc8-b896-f18f940aa755 Environmental → Ground → Unknown EF 3.1 kg 2
eb94363a-8687-410b-af5d-3285b2c9e30a Environmental → Water → Long-term EF 3.1 kg 0
8e91529a-ab30-4c51-8650-9b2810c5dc57 Environmental → Water → Ocean EF 3.1 kg 2
9842b148-a746-4b02-9909-3f5937cb7372 Environmental → Water → Surface water EF 3.1 kg 2
d4be21ce-47f4-40cf-80cf-4d6f41eec926 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-f80021592590ea69",
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    {
      "@value": "Benzo[b]thiophene 1,1-dioxide",
      "@language": "en",
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        "prov:wasDerivedFrom": "legacy name field"
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  ],
  "altLabel": [
    {
      "@value": "1-Benzothiophene 1,1-dioxide",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1H-1λ6-Benzo[b]thiophene-1,1-dione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzo[b]thiophene S,S-dioxide",
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      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzo[b]thiophene, 1,1-dioxide",
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    },
    {
      "@value": "Benzothiophene 1,1-dioxide",
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    },
    {
      "@value": "Benzothiophene sulfone",
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    },
    {
      "@value": "Thianaphthene 1,1-dioxide",
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}

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