Consensus flow list

Identity

Type
Neutral molecule
CAS
21626-89-1
EC
244-484-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Diftalone

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string CXSJGNHRBWJXEA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H12N2O2/c19-15-13-7-3-1-5-11(13)9-17-16(20)14-8-4-2-6-12(14)10-18(15)17/h1-8H,9-10H2
IUPAC name chemrof:IUPAC_name Phthalazino[2,3-b]phthalazine-5,12(7H,14H)-dione
Molecular formula chemrof:molecular_formula C16H12N2O2
Molecular mass chemrof:molecular_mass 264.284
Monoisotopic mass chemrof:monoisotopic_mass 264.089878
SMILES string chemrof:smiles_string O=C1c2ccccc2CN2C(=O)c3ccccc3CN12

Known URLs

13

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=21626-89-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.040.426 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3020469 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB19583 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1536675 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/142FG4G74X enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0251272 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J11.254B enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D03817 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=155644 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C166457 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/30717 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27251567 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3e4cb450-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-8ef5-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
215deb29-377f-446f-9417-29e3fe5e9edb Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-8ef4-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-8ef6-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-8ef3-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-8ef1-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-8efa-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-8ef2-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-8ef8-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9e44-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
4d9a8790-3ddd-11dd-8ef7-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
4d9a8790-3ddd-11dd-8ef9-0050c2490048 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-8a8ddd6433d12a78",
  "prefLabel": [
    {
      "@value": "Diftalone",
      "@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": "Aladione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:21626-89-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=21626-89-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phthalazino[2,3-b]phthalazine-5,12(7H,14H)-dione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=21626-89-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C16H12N2O2"
      ],
      "attested_by": {
        "C16H12N2O2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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    },
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      ],
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          "prov:hadPrimarySource": [
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      "provenance": [
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        },
        {
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      ],
      "attested_by": {
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      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "rdfs:label": "Monoisotopic mass",
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      ],
      "provenance": [
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        },
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      ],
      "attested_by": {
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      },
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    }
  },
  "references": [
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    "seed_uuid": "08a91e70-3ddc-11dd-9e44-0050c2490048",
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    "semantic_typing": {
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}

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