Brightway Flows 1.0
GitHub

Azathioprine

fo-b5d59f8b71496f47

Identity

Type
Neutral molecule
CAS
446-86-6
EC
207-175-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Azathioprine

Alternative labels

24

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string LMEKQMALGUDUQG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
IUPAC name chemrof:IUPAC_name 6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine
Molecular formula chemrof:molecular_formula C9H7N7O2S
Molecular mass chemrof:molecular_mass 277.269
Monoisotopic mass chemrof:monoisotopic_mass 277.03819, 277.038193
SMILES string chemrof:smiles_string Cn1cnc([N+](=O)[O-])c1Sc1[nH]cnc2ncnc1-2

Known URLs

53

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=446-86-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2948 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.006.525 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4020119 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00993 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00993 enrich_references.pubchem_identifier_url
drugcentral drugcentral:269 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/269 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=39084 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=755900 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1542 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/MRK240IY2L enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0015128 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.047H enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C06837 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00238 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C06837 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00238 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43242 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C290 enrich_references.pubchem_identifier_url
pharmgkb.org https://www.pharmgkb.org/chemical/PA448515 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1542 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/2265 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=047879 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11064448 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15199672 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15476481 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15628319 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15973722 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16344342 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16397313 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16764353 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16954801 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17381669 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17970886 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18008354 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18336531 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19243907 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20080917 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25248004 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25314066 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25440430 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25443086 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25581826 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25641386 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28166217 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8738760 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9273463 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9345422 enrich_references.chebi_xrefs
reaxys reaxys:1225351 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1256 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q18939 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Azathioprine enrich_references.chebi_xrefs

Elementary flows

14
Flow Context Source Unit CFs
0d7977af-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fe0acd60-3ddc-11dd-ae6b-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
91489360-5b4d-4614-9848-17cb2f7be579 Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-ae6a-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-ae6c-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-908c-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-908a-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-963c-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-908b-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-963a-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-963d-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
fe0acd60-3ddc-11dd-ae6d-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
654f3f679169f2e26f831b5e75626163685452c1 Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
08a91e70-3ddc-11dd-963b-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-b5d59f8b71496f47",
  "prefLabel": [
    {
      "@value": "Azathioprine",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1H-Purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-",
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      }
    },
    {
      "@value": "6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine",
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      }
    },
    {
      "@value": "6-(1-Methyl-4-nitroimidazol-5-yl)thiopurine",
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      "@lang": "en",
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        ],
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      }
    },
    {
      "@value": "6-(1-Methyl-4-nitromidazol-5-ylthio)purine",
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      }
    },
    {
      "@value": "6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)thio]-9H-purine",
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      "provenance": {
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        ],
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      }
    },
    {
      "@value": "9H-Purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Azafor",
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      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Azamune",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=446-86-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Azanin",
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        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
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          "https://commonchemistry.cas.org/detail?cas_rn=446-86-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Azasan",
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      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Azathioprin",
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      "@lang": "en",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=446-86-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Azathropine",
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      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=446-86-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Azoran",
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      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=446-86-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Azothioprine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:446-86-6",
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          "https://commonchemistry.cas.org/detail?cas_rn=446-86-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "BW 57-322",
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      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=446-86-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Imuran",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Imuran (TN)",
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    },
    {
      "@value": "Imurek",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Imurel",
      "@language": "en",
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        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D001379",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Muran",
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      }
    },
    {
      "@value": "Purine, 6-[(1-methyl-4-nitroimidazol-5-yl)thio]-",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C9H7N7O2S"
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      "attested_by": {
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      "rdfs:label": "Molecular formula",
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        },
        {
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          "prov:hadPrimarySource": [
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
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      "provenance": [
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    "https://w3id.org/chemrof/inchi2d_string": {
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