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Isophorone diisocyanate

UUID 299e55cd-efb8-4345-a176-b96e67601150
Deprecated yes
Replaced By 5a430a5c-ad7a-4fa2-aab7-cb14a1af0b74
Flow Object IDfo-28f415ff29fd221c
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 4098-71-9
EC Numbers 223-861-6
prefLabel ⓘ
Language Value Provenance
en Isophorone diisocyanate
altLabel ⓘ
Language Value Provenance
en 3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate
en 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
en IPDI
en Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester
en Isophorone diamine diisocyanate
en 1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane
en 1-(Isocyanatomethyl)-5-isocyanato-1,3,3-trimethylcyclohexane
en 1-Isocyanato-3,3,5-trimethyl-5-(isocyanatomethyl)cyclohexane
en 1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane
en 1-Isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexane
en 1-Isocyanatomethyl-3-isocyanato-1,5,5-trimethylcyclohexane
en 3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate
en 3-(Isocyanatomethyl)-3,5,5-trimethylcyclohexyl isocyanate
en Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-
en PDI
Definitions
Language Value Provenance
en A diisocyanate in which the two isocyanate groups are linked by an isophorone substituent.
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey NIMLQBUJDJZYEJ-UHFFFAOYSA-N
InChI InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
IUPAC name 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
Molecular formula C12H18N2O2
Molecular mass 222.288
Monoisotopic mass 222.13683
SMILES CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1, CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 299e55cd-efb8-4345-a176-b96e67601150 3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate

Consolidated Field Provenance

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

Field Change Count Latest Time Transformers Latest Comment
altLabel 2 — consensus_match group_key=3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate||dimension=Environmental > media=Water > water_body=Unknown; cas=4098-71-9; added Common Chemistry CAS names as altLabel: 1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane, 1-(Isocyanatomethyl)-5-isocyanato-1,3,3-trimethylcyclohexane, 1-Isocyanato-3,3,5-trimethyl-5-(isocyanatomethyl)cyclohexane, 1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane, 1-Isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexane, 1-Isocyanatomethyl-3-isocyanato-1,5,5-trimethylcyclohexane, 3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate, 3-(Isocyanatomethyl)-3,5,5-trimethylcyclohexyl isocyanate, Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-, PDI; object_uuid=fo-28f415ff29fd221c
cas_match_labels 1 — consensus_match group_key=3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'4098-71-9': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-28f415ff29fd221c: {'4098-71-9': 'exactMatch'}
prefLabel 1 — consensus_match cas=4098-71-9; cc_chebi_agreed_name='Isophorone diisocyanate'; object_uuid=fo-28f415ff29fd221c

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': '3-isocyanatomethyl-3,5,5-trimethylcyclohexyl Isocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': 'Isophorone diisocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4098-71-9'], 'prov:wasDerivedFrom': 'Common Chemistry / ChEBI primary name agreement'}}] cas=4098-71-9; cc_chebi_agreed_name='Isophorone diisocyanate'; object_uuid=fo-28f415ff29fd221c
altLabel [{'@value': '3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'IPDI', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:IPDI', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isophorone diamine diisocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isophorone diamine diisocyanate', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isophorone diisocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isophorone diisocyanate', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': '3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'IPDI', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:IPDI', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isophorone diamine diisocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isophorone diamine diisocyanate', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3-isocyanatomethyl-3,5,5-trimethylcyclohexyl Isocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original name retained as altLabel'}}] cas=4098-71-9; added original name as altLabel after CC/ChEBI rename; object_uuid=fo-28f415ff29fd221c
altLabel [{'@value': '3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'IPDI', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:IPDI', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isophorone diamine diisocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isophorone diamine diisocyanate', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3-isocyanatomethyl-3,5,5-trimethylcyclohexyl Isocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original name retained as altLabel'}}] [{'@value': '3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'IPDI', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:IPDI', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isophorone diamine diisocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isophorone diamine diisocyanate', 'http://purl.obolibrary.org/obo/CHEBI_53214', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4098-71-9', 'https://commonchemistry.cas.org/detail?cas_rn=4098-71-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1-(Isocyanatomethyl)-5-isocyanato-1,3,3-trimethylcyclohexane', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4098-71-9', 'https://commonchemistry.cas.org/detail?cas_rn=4098-71-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1-Isocyanato-3,3,5-trimethyl-5-(isocyanatomethyl)cyclohexane', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4098-71-9', 'https://commonchemistry.cas.org/detail?cas_rn=4098-71-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4098-71-9', 'https://commonchemistry.cas.org/detail?cas_rn=4098-71-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1-Isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexane', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4098-71-9', 'https://commonchemistry.cas.org/detail?cas_rn=4098-71-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1-Isocyanatomethyl-3-isocyanato-1,5,5-trimethylcyclohexane', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4098-71-9', 'https://commonchemistry.cas.org/detail?cas_rn=4098-71-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4098-71-9', 'https://commonchemistry.cas.org/detail?cas_rn=4098-71-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3-(Isocyanatomethyl)-3,5,5-trimethylcyclohexyl isocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4098-71-9', 'https://commonchemistry.cas.org/detail?cas_rn=4098-71-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4098-71-9', 'https://commonchemistry.cas.org/detail?cas_rn=4098-71-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'PDI', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4098-71-9', 'https://commonchemistry.cas.org/detail?cas_rn=4098-71-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate||dimension=Environmental > media=Water > water_body=Unknown; cas=4098-71-9; added Common Chemistry CAS names as altLabel: 1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane, 1-(Isocyanatomethyl)-5-isocyanato-1,3,3-trimethylcyclohexane, 1-Isocyanato-3,3,5-trimethyl-5-(isocyanatomethyl)cyclohexane, 1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane, 1-Isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexane, 1-Isocyanatomethyl-3-isocyanato-1,5,5-trimethylcyclohexane, 3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate, 3-(Isocyanatomethyl)-3,5,5-trimethylcyclohexyl isocyanate, Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-, PDI; object_uuid=fo-28f415ff29fd221c
cas_match_labels None {'4098-71-9': 'exactMatch'} group_key=3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'4098-71-9': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-28f415ff29fd221c: {'4098-71-9': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "299e55cd-efb8-4345-a176-b96e67601150",
  "name": null,
  "cas_numbers": [
    "4098-71-9"
  ],
  "ec_numbers": [
    "223-861-6"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [],
  "source": "EF 3.1",
  "identifier": "299e55cd-efb8-4345-a176-b96e67601150",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "299e55cd-efb8-4345-a176-b96e67601150",
      "source_flow_name": "3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to water",
          "Emissions to water, unspecified (long-term)"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "Isophorone diisocyanate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4098-71-9"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "_sources": {
    "prefLabel": "consensus_match",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "enrich_references",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-wate-unkn",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H18N2O2"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
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          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1",
        "CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C"
      ],
      "rdfs:label": "SMILES",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.smiles_string"
        },
        {
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          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3"
      ],
      "rdfs:label": "InChI",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_string"
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
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