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Etomidate

UUID 91b02750-4350-40b1-86aa-e3c70a9eb9ef
Flow Object IDfo-e2584c7c35e0a793
Source EF 3.1
Context Environmental → Water → Ocean
CAS Numbers 33125-97-2
EC Numbers 251-385-9
prefLabel
Language Value Provenance
en Etomidate
altLabel ⓘ
Language Value Provenance
en (+)-ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate
en (+)-etomidate
en (R)-(+)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid ethyl ester
en (R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester
en 3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester
en R-(+)-ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate
en ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate
en etomidato
en etomidatum
en (R)-Ethyl 1-(1-phenylethyl)-1<em>H</em>-imidazole-5-carboxylate
en 1<em>H</em>-Imidazole-5-carboxylic acid 1-[(1R)-1-phenylethyl]-, ethyl ester
en 1<em>H</em>-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (<em>R</em>)-
en 1<em>H</em>-Imidazole-5-carboxylic acid, 1-[(1<em>R</em>)-1-phenylethyl]-, ethyl ester
en <em>d</em>-Etomidate
en <span class="text-smallcaps">D</span>-Etomidate
en Amidate
en Amidate (pharmaceutical)
en Hypnomidate
en Imidazole-5-carboxylic acid, 1-(α-methylbenzyl)-, ethyl ester, (<em>R</em>)-(+)-
en Lipuro
en MeSH ID: D005045
en Propiscin
en R 16659
en R-(+)-Etomidate
en Radenarcon
Definitions
Language Value Provenance
en The ethyl ester of 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid. It is an intravenous general anaesthetic with no analgesic activity.
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey NPUKDXXFDDZOKR-LLVKDONJSA-N
InChI InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
IUPAC name 3-[(1R)-1-phenylethyl]-4-imidazolecarboxylic acid ethyl ester, 3-[(1R)-1-phenylethyl]imidazole-4-carboxylic acid ethyl ester, ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
Molecular formula C14H16N2O2
Molecular mass 244.294
Monoisotopic mass 244.12118
SMILES CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2, CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2, CCOC(=O)c1cncn1[C@H](C)c1ccccc1

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 91b02750-4350-40b1-86aa-e3c70a9eb9ef etomidate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 etomidate 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=etomidate||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=33125-97-2; added Common Chemistry CAS names as altLabel: (R)-Ethyl 1-(1-phenylethyl)-1<em>H</em>-imidazole-5-carboxylate, 1<em>H</em>-Imidazole-5-carboxylic acid 1-[(1R)-1-phenylethyl]-, ethyl ester, 1<em>H</em>-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (<em>R</em>)-, 1<em>H</em>-Imidazole-5-carboxylic acid, 1-[(1<em>R</em>)-1-phenylethyl]-, ethyl ester, <em>d</em>-Etomidate, <span class="text-smallcaps">D</span>-Etomidate, Amidate, Amidate (pharmaceutical), Hypnomidate, Imidazole-5-carboxylic acid, 1-(α-methylbenzyl)-, ethyl ester, (<em>R</em>)-(+)-, Lipuro, MeSH ID: D005045, Propiscin, R 16659, R-(+)-Etomidate, Radenarcon; object_uuid=fo-e2584c7c35e0a793
cas_match_labels 1 — consensus_match group_key=etomidate||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'33125-97-2': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-e2584c7c35e0a793: {'33125-97-2': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyOcean

Consensus Changes

Field Old Value New Value Comment
altLabel [{'@value': '(+)-ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:(+)-ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '(+)-etomidate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:(+)-etomidate', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '(R)-(+)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid ethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:(R)-(+)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid ethyl ester', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'R-(+)-ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:R-(+)-ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'etomidato', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:etomidato', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'etomidatum', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:etomidatum', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': '(+)-ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:(+)-ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '(+)-etomidate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:(+)-etomidate', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '(R)-(+)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid ethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:(R)-(+)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid ethyl ester', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'R-(+)-ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:R-(+)-ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'etomidato', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:etomidato', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'etomidatum', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:etomidatum', 'http://purl.obolibrary.org/obo/CHEBI_4910', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '(R)-Ethyl 1-(1-phenylethyl)-1<em>H</em>-imidazole-5-carboxylate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1<em>H</em>-Imidazole-5-carboxylic acid 1-[(1R)-1-phenylethyl]-, ethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1<em>H</em>-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (<em>R</em>)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1<em>H</em>-Imidazole-5-carboxylic acid, 1-[(1<em>R</em>)-1-phenylethyl]-, ethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<em>d</em>-Etomidate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<span class="text-smallcaps">D</span>-Etomidate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Amidate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Amidate (pharmaceutical)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Hypnomidate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Imidazole-5-carboxylic acid, 1-(α-methylbenzyl)-, ethyl ester, (<em>R</em>)-(+)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Lipuro', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'MeSH ID: D005045', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Propiscin', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'R 16659', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'R-(+)-Etomidate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Radenarcon', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:33125-97-2', 'https://commonchemistry.cas.org/detail?cas_rn=33125-97-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=etomidate||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=33125-97-2; added Common Chemistry CAS names as altLabel: (R)-Ethyl 1-(1-phenylethyl)-1<em>H</em>-imidazole-5-carboxylate, 1<em>H</em>-Imidazole-5-carboxylic acid 1-[(1R)-1-phenylethyl]-, ethyl ester, 1<em>H</em>-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (<em>R</em>)-, 1<em>H</em>-Imidazole-5-carboxylic acid, 1-[(1<em>R</em>)-1-phenylethyl]-, ethyl ester, <em>d</em>-Etomidate, <span class="text-smallcaps">D</span>-Etomidate, Amidate, Amidate (pharmaceutical), Hypnomidate, Imidazole-5-carboxylic acid, 1-(α-methylbenzyl)-, ethyl ester, (<em>R</em>)-(+)-, Lipuro, MeSH ID: D005045, Propiscin, R 16659, R-(+)-Etomidate, Radenarcon; object_uuid=fo-e2584c7c35e0a793
cas_match_labels None {'33125-97-2': 'exactMatch'} group_key=etomidate||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'33125-97-2': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-e2584c7c35e0a793: {'33125-97-2': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "91b02750-4350-40b1-86aa-e3c70a9eb9ef",
  "name": null,
  "cas_numbers": [
    "33125-97-2"
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  "ec_numbers": [
    "251-385-9"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Ocean"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.041512
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    {
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      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.041512
    }
  ],
  "source": "EF 3.1",
  "identifier": "91b02750-4350-40b1-86aa-e3c70a9eb9ef",
  "input_datasets": [
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  "source_refs": [
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      "source_flow_name": "etomidate",
      "source_metadata": {
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  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-wate-ocea",
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  "properties": {
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      "rdfs:label": "Molecular formula",
      "provenance": [
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    "https://w3id.org/chemrof/smiles_string": {
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        "CCOC(=O)c1cncn1[C@H](C)c1ccccc1"
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      "rdfs:label": "SMILES",
      "provenance": [
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    "https://w3id.org/chemrof/inchi2d_string": {
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