Brightway Flows 1.0
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Purpurin

fo-524130a7723508a0

Identity

Type
Neutral molecule
CAS
81-54-9
EC
201-359-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Purpurin

Alternative labels

17

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BBNQQADTFFCFGB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
IUPAC name chemrof:IUPAC_name 1,2,4-trihydroxy-9,10-anthracenedione
Molecular formula chemrof:molecular_formula C14H8O5
Molecular mass chemrof:molecular_mass 256.213
Monoisotopic mass chemrof:monoisotopic_mass 256.03717, 256.037173
SMILES string chemrof:smiles_string O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21

Known URLs

34

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=12640-73-2 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=81-54-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8645 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.237 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4021214 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=10447 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL294264 enrich_references.pubchem_identifier_url
gmelin gmelin:271628 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/L1GT81LS6N enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0256928 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.859H enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C10395 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C10395 enrich_references.pubchem_identifier_url
knapsack knapsack:C00002857 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=53399 enrich_references.pubchem_identifier_url
patent patent:CN101659793 enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/J751L83NH1QQ enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6683 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=001387 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/10521685 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14500876 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19748496 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20238054 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20392152 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20686243 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21552598 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22997839 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23226409 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23233879 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26037779 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26178874 enrich_references.chebi_xrefs
reaxys reaxys:1887127 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q116472 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/1,2,4-Trihydroxyanthraquinone enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
9e000556-61c0-4ffa-a208-ba7ad7a37b73 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
2a11169c-ded6-4403-89c8-f9a95b9dfe42 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
e3507b07-d0bb-40a4-9f1d-0d459c226c3e Environmental → Air → Indoor EF 3.1 kg 4
d35195a6-df4c-4b19-addd-6fbeb3b553e2 Environmental → Air → Long-term EF 3.1 kg 0
07f5bde0-6e57-4e38-afee-78092cd608fd Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
49b2f074-d547-4dd4-a821-7ff6a2b85456 Environmental → Air → Unknown EF 3.1 kg 4
11413d12-2da4-4784-a3ad-6627970d7a39 Environmental → Ground → Agricultural EF 3.1 kg 4
e68f848d-bee0-4332-9359-b945c4e35316 Environmental → Ground → Non-agricultural EF 3.1 kg 4
35d3a65a-5f17-40de-a3c9-b4a030e5e9ad Environmental → Ground → Unknown EF 3.1 kg 4
39019711-5667-4ca3-9426-42fef65a65ae Environmental → Water → Long-term EF 3.1 kg 0
dc3434e7-be0d-40ec-a307-cfb6e2ab3950 Environmental → Water → Ocean EF 3.1 kg 4
1dc147ae-19bc-4ea8-a42f-6c018d6a614c Environmental → Water → Surface water EF 3.1 kg 4
2c83ad35-31f8-464e-bdcd-ae54b553d570 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-524130a7723508a0",
  "prefLabel": [
    {
      "@value": "Purpurin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:81-54-9",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,2,4-trihydroxy-9,10-anthracenedione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,2,4-trihydroxy-9,10-anthraquinone",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,2,4-Trihydroxy-9,10-dihydroanthracene-9,10-dione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,2,4-trihydroxyanthra-9,10-quinone",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,2,4-trihydroxyanthracene-9,10-dione",
      "@language": "en",
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      }
    },
    {
      "@value": "1,2,4-Trihydroxyanthracenedione",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,2,4-Trihydroxyanthrachinon",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,2,4-trihydroxyanthraquinone",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "9,10-Anthracenedione, 1,2,4-trihydroxy-",
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      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Alizarin purpurin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Anthraquinone, 1,2,4-trihydroxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "hydroxylizaric acid",
      "@language": "en",
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      }
    },
    {
      "@value": "Purprin",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Purpurin (dye)",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "purpurine",
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      "provenance": {
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    },
    {
      "@value": "smoke Brown G",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "verantin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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      }
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  ],
  "properties": {
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      "@value": [
        "C14H8O5"
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      "attested_by": {
        "C14H8O5": [
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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      "rdfs:label": "InChI",
      "@value": [
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      "@value": [
        "BBNQQADTFFCFGB-UHFFFAOYSA-N"
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "attested_by": {
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        {
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          "prov:hadPrimarySource": [
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        },
        {
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    },
    "https://w3id.org/chemrof/elemental_charge": {
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