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Azathioprine

UUID 08a91e70-3ddc-11dd-963d-0050c2490048
Flow Object IDfo-b5d59f8b71496f47
Source EF 3.1
Context Environmental → Water → Ocean
CAS Numbers 446-86-6
EC Numbers 207-175-4
prefLabel
Language Value Provenance
en Azathioprine
altLabel ⓘ
Language Value Provenance
en 6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine
en 6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine
en 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine
en Imuran (TN)
en 1<em>H</em>-Purine, 6-[(1-methyl-4-nitro-1<em>H</em>-imidazol-5-yl)thio]-
en 6-(1-Methyl-4-nitroimidazol-5-yl)thiopurine
en 6-(1-Methyl-4-nitromidazol-5-ylthio)purine
en 6-[(1-Methyl-4-nitro-1<em>H</em>-imidazol-5-yl)thio]-9<em>H</em>-purine
en 9<em>H</em>-Purine, 6-[(1-methyl-4-nitro-1<em>H</em>-imidazol-5-yl)thio]-
en Azafor
en Azamune
en Azanin
en Azasan
en Azathioprin
en Azathropine
en Azoran
en Azothioprine
en BW 57-322
en Imuran
en Imurek
en Imurel
en MeSH ID: D001379
en Muran
en NSC 39084
en Purine, 6-[(1-methyl-4-nitroimidazol-5-yl)thio]-
Definitions
Language Value Provenance
en A thiopurine that is 6-mercaptopurine in which the mercapto hydrogen is replaced by a 1-methyl-4-nitroimidazol-5-yl group. It is a prodrug for mercaptopurine and is used as an immunosuppressant, prescribed for the treatment of inflammatory conditions and after organ transplantation and also for treatment of Crohn's didease and MS.
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey LMEKQMALGUDUQG-UHFFFAOYSA-N
InChI 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 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine, 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine, 6-[(3-methyl-5-nitro-4-imidazolyl)thio]-7H-purine, 6-[(3-methyl-5-nitro-imidazol-4-yl)thio]-7H-purine
Molecular formula C9H7N7O2S
Molecular mass 277.269
Monoisotopic mass 277.03819
SMILES CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-], Cn1cnc([N+](=O)[O-])c1Sc1ncnc2ncnc12

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 08a91e70-3ddc-11dd-963d-0050c2490048 azathioprine

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 azathioprine Emissions/Emissions to water/Emissions to sea water kg exactMatch —

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 — consensus_match group_key=azathioprine||dimension=Environmental > media=Water > water_body=Unknown; cas=446-86-6; added Common Chemistry CAS names as altLabel: 1<em>H</em>-Purine, 6-[(1-methyl-4-nitro-1<em>H</em>-imidazol-5-yl)thio]-, 6-(1-Methyl-4-nitroimidazol-5-yl)thiopurine, 6-(1-Methyl-4-nitromidazol-5-ylthio)purine, 6-[(1-Methyl-4-nitro-1<em>H</em>-imidazol-5-yl)thio]-9<em>H</em>-purine, 9<em>H</em>-Purine, 6-[(1-methyl-4-nitro-1<em>H</em>-imidazol-5-yl)thio]-, Azafor, Azamune, Azanin, Azasan, Azathioprin, Azathropine, Azoran, Azothioprine, BW 57-322, Imuran, Imurek, Imurel, MeSH ID: D001379, Muran, NSC 39084, Purine, 6-[(1-methyl-4-nitroimidazol-5-yl)thio]-; object_uuid=fo-b5d59f8b71496f47
cas_match_labels 1 — consensus_match group_key=azathioprine||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'446-86-6': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-b5d59f8b71496f47: {'446-86-6': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyOcean

Consensus Changes

Field Old Value New Value Comment
altLabel [{'@value': '6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine', 'http://purl.obolibrary.org/obo/CHEBI_2948', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': "6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine", '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ["label:6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine", 'http://purl.obolibrary.org/obo/CHEBI_2948', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': 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'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ["label:6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine", 'http://purl.obolibrary.org/obo/CHEBI_2948', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine', 'http://purl.obolibrary.org/obo/CHEBI_2948', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Imuran (TN)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Imuran (TN)', 'http://purl.obolibrary.org/obo/CHEBI_2948', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '1<em>H</em>-Purine, 6-[(1-methyl-4-nitro-1<em>H</em>-imidazol-5-yl)thio]-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '6-(1-Methyl-4-nitroimidazol-5-yl)thiopurine', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '6-(1-Methyl-4-nitromidazol-5-ylthio)purine', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '6-[(1-Methyl-4-nitro-1<em>H</em>-imidazol-5-yl)thio]-9<em>H</em>-purine', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '9<em>H</em>-Purine, 6-[(1-methyl-4-nitro-1<em>H</em>-imidazol-5-yl)thio]-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Azafor', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Azamune', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Azanin', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Azasan', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Azathioprin', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Azathropine', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Azoran', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Azothioprine', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'BW 57-322', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Imuran', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Imurek', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Imurel', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'MeSH ID: D001379', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Muran', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'NSC 39084', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Purine, 6-[(1-methyl-4-nitroimidazol-5-yl)thio]-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:446-86-6', 'https://commonchemistry.cas.org/detail?cas_rn=446-86-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=azathioprine||dimension=Environmental > media=Water > water_body=Unknown; cas=446-86-6; added Common Chemistry CAS names as altLabel: 1<em>H</em>-Purine, 6-[(1-methyl-4-nitro-1<em>H</em>-imidazol-5-yl)thio]-, 6-(1-Methyl-4-nitroimidazol-5-yl)thiopurine, 6-(1-Methyl-4-nitromidazol-5-ylthio)purine, 6-[(1-Methyl-4-nitro-1<em>H</em>-imidazol-5-yl)thio]-9<em>H</em>-purine, 9<em>H</em>-Purine, 6-[(1-methyl-4-nitro-1<em>H</em>-imidazol-5-yl)thio]-, Azafor, Azamune, Azanin, Azasan, Azathioprin, Azathropine, Azoran, Azothioprine, BW 57-322, Imuran, Imurek, Imurel, MeSH ID: D001379, Muran, NSC 39084, Purine, 6-[(1-methyl-4-nitroimidazol-5-yl)thio]-; object_uuid=fo-b5d59f8b71496f47
cas_match_labels None {'446-86-6': 'exactMatch'} group_key=azathioprine||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'446-86-6': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-b5d59f8b71496f47: {'446-86-6': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
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  "name": null,
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  "ec_numbers": [
    "207-175-4"
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  "context": {
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    "media": "Water",
    "water_body": "Ocean"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
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      "name": "Human toxicity, cancer",
      "methodology": "Environmental Footprint",
      "impact_category": "Cancer human health effects",
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      "characterization_factor": 3.7235e-9
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      "impact_category": "Cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh) ",
      "characterization_factor": 3.7235e-9
    }
  ],
  "source": "EF 3.1",
  "identifier": "08a91e70-3ddc-11dd-963d-0050c2490048",
  "input_datasets": [
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