Brightway Flows 1.0
GitHub

Edaravone

fo-8adc206921b16941

Identity

Type
Neutral molecule
CAS
89-25-8
EC
201-891-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Edaravone

Alternative labels

41

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string QELUYTUMUWHWMC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
IUPAC name chemrof:IUPAC_name 1-phenyl-3-methyl-5-oxo-2-pyrazoline
Molecular formula chemrof:molecular_formula C10H10N2O
Molecular mass chemrof:molecular_mass 174.203
Monoisotopic mass chemrof:monoisotopic_mass 174.07931, 174.079313
SMILES string chemrof:smiles_string CC1=NN(c2ccccc2)C(=O)C1

Known URLs

45

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
beilstein beilstein:609575 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=89-25-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31530 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.719 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9021130 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB12243 enrich_references.pubchem_identifier_url
drugcentral drugcentral:4156 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/4156 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=12 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=26139 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2629 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=758622 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL290916 enrich_references.pubchem_identifier_url
gmelin gmelin:241147 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/S798V6YJRP enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0006240 enrich_references.chebi_xrefs
HMDB https://hmdb.ca/metabolites/HMDB0251697 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J37.341I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C13008 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D01552 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C13008 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D01552 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-5486 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=54417 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C74323 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL290916 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/4021 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/12935312 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14758002 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15304976 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16545576 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17280782 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17997244 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18485133 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25348283 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26196041 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26778341 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27018216 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27037019 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27056755 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27116382 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27128210 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1921877 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q335099 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Edaravone enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
7b00f211-ad2d-471b-964f-3a40e0632b64 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
1f013b8b-572b-4081-9d3b-b98d0bc47062 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
ad8d61de-66a8-42d8-a44e-ff19d73a7fe7 Environmental → Air → Indoor EF 3.1 kg 0
31159fae-4584-4e7a-86fd-4ab3b2251474 Environmental → Air → Long-term EF 3.1 kg 0
8836b6aa-48cd-4e3d-b97b-61e4eca1e0b5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
7383e582-f053-4a67-beaa-ddb8d426be68 Environmental → Air → Unknown EF 3.1 kg 0
638ae970-e782-4e0c-8981-5076cf3251f5 Environmental → Ground → Agricultural EF 3.1 kg 0
bc02eb06-e995-4ee8-969a-3599f9e99823 Environmental → Ground → Non-agricultural EF 3.1 kg 0
fcc30286-c82c-4f16-9365-9d14bb1f68f8 Environmental → Ground → Unknown EF 3.1 kg 0
4e4547f4-6e81-48fc-847f-35c2c3c9ef11 Environmental → Water → Long-term EF 3.1 kg 0
1a719be7-6dd1-4278-b520-22c6f0f42025 Environmental → Water → Ocean EF 3.1 kg 0
5faed6b7-53bc-4bf2-b0bf-2d964d439b07 Environmental → Water → Surface water EF 3.1 kg 0
279d4a8e-c3b7-4bbb-a0a0-206ff23b951f Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-8adc206921b16941",
  "prefLabel": [
    {
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  "altLabel": [
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    },
    {
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    },
    {
      "@value": "3-methyl-1-phenyl-5-pyrazolone",
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        ],
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      }
    },
    {
      "@value": "3-Methyl-1-phenylpyrazol-5(4H)-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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    },
    {
      "@value": "3-methyl-1-phenylpyrazol-5-one",
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    },
    {
      "@value": "3-Methyl-1-phenylpyrazole-5-one",
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    },
    {
      "@value": "3-Methyl-1-phenylpyrazolin-5-one",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4,5-Dihydro-3-methyl-5-oxo-1-phenylpyrazole",
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      "provenance": {
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        ],
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    },
    {
      "@value": "5-methyl-2-phenyl-2,4-dihydro-3h-pyrazol-3-one",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
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    },
    {
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    },
    {
      "@value": "5-Methyl-2-phenyl-2H-pyrazol-3(4H)-one",
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    },
    {
      "@value": "5-Methyl-2-phenylpyrazol-3-one",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "C.I. developer 1",
      "@language": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "developer Z",
      "@language": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Edarabone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Edaravon",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Edavarone",
      "@language": "en",
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      "provenance": {
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