Consensus flow list

Identity

Type
Neutral molecule
CAS
552-41-0
EC
209-012-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Paeonol

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string UILPJVPSNHJFIK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
IUPAC name chemrof:IUPAC_name 1-(2-Hydroxy-4-methoxyphenyl)ethanone
Molecular formula chemrof:molecular_formula C9H10O3
Molecular mass chemrof:molecular_mass 166.176
Monoisotopic mass chemrof:monoisotopic_mass 166.06299, 166.062994
SMILES string chemrof:smiles_string COc1ccc(C(C)=O)c(O)c1

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=552-41-0 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69581 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.008.194 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1022059 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB16830 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=401442 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1079227 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3R834EPI82 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0256081 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.483K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C10712 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C10712 enrich_references.pubchem_identifier_url
knapsack knapsack:C00002704 enrich_references.chebi_xrefs
lincs.smallmolecule lincs.smallmolecule:LSM-24937 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=67613 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11092 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=002237 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/21954959 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q7124105 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Paeonol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
65ff906f-7270-491d-86cf-65cf2fefa877 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
6fd4f071-f6b0-44ab-9453-fb9e786bd972 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
aa303188-0ff5-4e24-a9ed-488fc5a9d024 Environmental → Air → Indoor EF 3.1 kg 2
05461a98-89e5-4089-9304-ba920b5d8cb4 Environmental → Air → Long-term EF 3.1 kg 0
4ced4e2b-abdc-4902-bec9-012502c377ea Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
674aeebd-4be0-41bd-944c-2122761b6eb9 Environmental → Air → Unknown EF 3.1 kg 2
860a4c29-00fd-4dee-8528-75a71650f5ff Environmental → Ground → Agricultural EF 3.1 kg 2
a0ed5a21-a443-4301-8d3a-03f6e9ca8072 Environmental → Ground → Non-agricultural EF 3.1 kg 2
a9b9b6f8-48fd-4782-b924-7c270babba43 Environmental → Ground → Unknown EF 3.1 kg 2
6ca6381f-175a-4ccf-b2a1-d78cc0bde4d6 Environmental → Water → Long-term EF 3.1 kg 0
b8389432-4e80-4f61-add4-5d6c56b3a17b Environmental → Water → Ocean EF 3.1 kg 2
8284cf7d-2b3f-44f8-a69d-a45c39116232 Environmental → Water → Surface water EF 3.1 kg 2
07c35776-d9fd-4dd8-a64f-3f5042c32302 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-4dfaa3d25e75dd4c",
  "prefLabel": [
    {
      "@value": "Paeonol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:552-41-0",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-(2-Hydroxy-4-methoxyphenyl)ethan-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-(2-Hydroxy-4-methoxyphenyl)ethanone",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-(4-Methoxy-2-hydroxyphenyl)ethanone",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2'-hydroxy-4'-methoxyacetophenone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "2-Acetyl-5-methoxyphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "2-Hydroxy-4-methoxyphenyl methyl ketone",
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        ],
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      }
    },
    {
      "@value": "2′-Hydroxy-4′-methoxyacetophenone",
      "@language": "en",
      "@lang": "en",
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    },
    {
      "@value": "4-Methoxy-2-hydroxyacetophenone",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-O-Methylresacetophenone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
    {
      "@value": "4′-Methoxy-2′-hydroxyacetophenone",
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        ],
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      }
    },
    {
      "@value": "Acetophenone, 2′-hydroxy-4′-methoxy-",
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      "@lang": "en",
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        ],
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      }
    },
    {
      "@value": "Ethanone, 1-(2-hydroxy-4-methoxyphenyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Paconol",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Paeonolum",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Peonol",
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      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=552-41-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Resacetophenone 4-O-methyl ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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  ],
  "properties": {
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      "attested_by": {
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      },
      "rdfs:label": "Molecular formula",
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      "rdfs:label": "InChI",
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  "references": [
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