Consensus flow list

Identity

Type
Neutral molecule
CAS
4065-45-6
EC
223-772-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic Acid

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string CXVGEDCSTKKODG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
IUPAC name chemrof:IUPAC_name 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic Acid
Molecular formula chemrof:molecular_formula C14H12O6S
Molecular mass chemrof:molecular_mass 308.311
Monoisotopic mass chemrof:monoisotopic_mass 308.035459, 308.03546
SMILES string chemrof:smiles_string COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O

Known URLs

20

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=4065-45-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:135312 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.021.612 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2042436 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB11185 enrich_references.pubchem_identifier_url
drugcentral drugcentral:3572 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/3572 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2059073 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1W6L629B4K enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0258614 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J8.677K enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D05964 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=71524 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C74401 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL2059073 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/19988 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=155965 enrich_references.pubchem_identifier_url
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1311567 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q7636301 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Sulisobenzone enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
031428e4-53e0-449b-8f7e-72ccaaff4071 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
c86b6cfd-13e0-416e-9671-22664d9409f0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
ef5b7bf4-11ea-4596-8035-afc5ed1e8aaf Environmental → Air → Indoor EF 3.1 kg 4
145664fb-e389-4e93-bb9a-3b80a7d5f694 Environmental → Air → Long-term EF 3.1 kg 0
f3d7e8f2-f588-43c6-b58a-4c82636a78ab Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
a69309e9-92c8-4e3f-91e0-625617f72b05 Environmental → Air → Unknown EF 3.1 kg 4
3fa1687d-c551-4999-a213-18066affde95 Environmental → Ground → Agricultural EF 3.1 kg 4
b392356c-ece6-4c6c-af70-aa2ca40fca35 Environmental → Ground → Non-agricultural EF 3.1 kg 4
20a57a06-4451-4cd0-8c71-14ea82e7e524 Environmental → Ground → Unknown EF 3.1 kg 4
d16722a1-fa33-42b7-8af8-d78adc0b5810 Environmental → Water → Long-term EF 3.1 kg 0
af5a3f4d-922e-496a-b075-7df1d5cf1cf1 Environmental → Water → Ocean EF 3.1 kg 4
73490530-2074-45c7-b082-37681512ebee Environmental → Water → Surface water EF 3.1 kg 4
b5bce310-6846-4cdf-b96e-c69e3cfb32a5 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-6e16bc9f67eb7f77",
  "prefLabel": [
    {
      "@value": "5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic 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": "1-Phenol-4-sulfonic acid, 2-benzoyl-5-methoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4065-45-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Hydroxy-4-methoxy-5-sulfobenzophenone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methoxy-4-hydroxy-5-benzoylbenzenesulfonic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Benzoyl-4-hydroxy-6-methoxybenzenesulfonic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzophenone 4",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "benzophenone-4",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Kemisorb 11S",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Spectra-Sorb UV 284",
      "@language": "en",
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    },
    {
      "@value": "Sulisobenzone",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "sulisobenzone monosodium",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "sulisobenzone sodium",
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      "provenance": {
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      }
    },
    {
      "@value": "Sungard",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Uval",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Uvasorb S 5",
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        ],
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      }
    },
    {
      "@value": "Uvinul D 5030",
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        ],
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      }
    },
    {
      "@value": "Uvinul MS 40",
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  ],
  "properties": {
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