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Benalaxyl-M

UUID 92723bc2-2807-4d2f-a814-44162ddf5d38
Flow Object IDfo-cc13238b7b1447f8
Source EF 3.1
Context Environmental → Air → Ground level → Urban (>1000 people/square mile)
CAS Numbers 98243-83-5
EC Numbers 619-330-7
prefLabel
Language Value Provenance
en Benalaxyl-M
altLabel ⓘ
Language Value Provenance
en (-)-R-Benalaxyl
en D-Benalaxyl
en IR 6141
en Kiralaxyl
en methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-D-alaninate
en methyl N-(phenylacetyl)-N-(2,6-xylyl)-D-alaninate
en (-)-Benalaxyl
en (<em>R</em>)-Benalaxyl
en (R)-Methyl 2-(<em>N</em>-(2,6-dimethylphenyl)-2-phenylacetamido)propanoate
en <span class="text-smallcaps">D</span>-Alanine, <em>N</em>-(2,6-dimethylphenyl)-<em>N</em>-(2-phenylacetyl)-, methyl ester
en <span class="text-smallcaps">D</span>-Alanine, <em>N</em>-(2,6-dimethylphenyl)-<em>N</em>-(phenylacetyl)-, methyl ester
en <span class="text-smallcaps">D</span>-Benalaxyl
en Methyl (2s)-2-[n-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate
Definitions
Language Value Provenance
en A methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the more active R-enantiomer of benalaxyl.
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey CJPQIRJHIZUAQP-MRXNPFEDSA-N
InChI InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1
IUPAC name (2R)-2-(2,6-dimethyl-N-(1-oxo-2-phenylethyl)anilino)propanoic acid methyl ester, (2R)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propionic acid methyl ester, methyl (2R)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate, methyl (2R)-2-[(2,6-dimethylphenyl)-(2-phenylethanoyl)amino]propanoate
Molecular formula C20H23NO3
Molecular mass 325.408
Monoisotopic mass 325.16779
SMILES CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2, CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)CC2=CC=CC=C2, COC(=O)[C@@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 92723bc2-2807-4d2f-a814-44162ddf5d38 methyl (2s)-2-[n-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 methyl (2s)-2-[n-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate Emissions/Emissions to air/Emissions to urban air close to ground 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=methyl(2s)-2-[n-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=98243-83-5; added Common Chemistry CAS names as altLabel: (-)-Benalaxyl, (<em>R</em>)-Benalaxyl, (R)-Methyl 2-(<em>N</em>-(2,6-dimethylphenyl)-2-phenylacetamido)propanoate, <span class="text-smallcaps">D</span>-Alanine, <em>N</em>-(2,6-dimethylphenyl)-<em>N</em>-(2-phenylacetyl)-, methyl ester, <span class="text-smallcaps">D</span>-Alanine, <em>N</em>-(2,6-dimethylphenyl)-<em>N</em>-(phenylacetyl)-, methyl ester, <span class="text-smallcaps">D</span>-Benalaxyl, Benalaxyl-M; object_uuid=fo-cc13238b7b1447f8
cas_match_labels 1 — consensus_match group_key=methyl(2s)-2-[n-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['chebi']; cas_sources={'98243-83-5': ['chebi']}; assigned CAS labels from group consensus; object_uuid=fo-cc13238b7b1447f8: {'98243-83-5': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataGround level
population_densityUrban (>1000 people/square mile)

Consensus Changes

Field Old Value New Value Comment
altLabel [{'@value': '(-)-R-Benalaxyl', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:(-)-R-Benalaxyl', 'http://purl.obolibrary.org/obo/CHEBI_82779', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'D-Benalaxyl', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:D-Benalaxyl', 'http://purl.obolibrary.org/obo/CHEBI_82779', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'IR 6141', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:IR 6141', 'http://purl.obolibrary.org/obo/CHEBI_82779', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Kiralaxyl', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Kiralaxyl', 'http://purl.obolibrary.org/obo/CHEBI_82779', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-D-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-D-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_82779', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-(phenylacetyl)-N-(2,6-xylyl)-D-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-(phenylacetyl)-N-(2,6-xylyl)-D-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_82779', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': '(-)-R-Benalaxyl', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:(-)-R-Benalaxyl', 'http://purl.obolibrary.org/obo/CHEBI_82779', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'D-Benalaxyl', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:D-Benalaxyl', 'http://purl.obolibrary.org/obo/CHEBI_82779', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'IR 6141', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:IR 6141', 'http://purl.obolibrary.org/obo/CHEBI_82779', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Kiralaxyl', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Kiralaxyl', 'http://purl.obolibrary.org/obo/CHEBI_82779', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-D-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-D-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_82779', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-(phenylacetyl)-N-(2,6-xylyl)-D-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-(phenylacetyl)-N-(2,6-xylyl)-D-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_82779', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '(-)-Benalaxyl', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:98243-83-5', 'https://commonchemistry.cas.org/detail?cas_rn=98243-83-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '(<em>R</em>)-Benalaxyl', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:98243-83-5', 'https://commonchemistry.cas.org/detail?cas_rn=98243-83-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '(R)-Methyl 2-(<em>N</em>-(2,6-dimethylphenyl)-2-phenylacetamido)propanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:98243-83-5', 'https://commonchemistry.cas.org/detail?cas_rn=98243-83-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<span class="text-smallcaps">D</span>-Alanine, <em>N</em>-(2,6-dimethylphenyl)-<em>N</em>-(2-phenylacetyl)-, methyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:98243-83-5', 'https://commonchemistry.cas.org/detail?cas_rn=98243-83-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<span class="text-smallcaps">D</span>-Alanine, <em>N</em>-(2,6-dimethylphenyl)-<em>N</em>-(phenylacetyl)-, methyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:98243-83-5', 'https://commonchemistry.cas.org/detail?cas_rn=98243-83-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<span class="text-smallcaps">D</span>-Benalaxyl', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:98243-83-5', 'https://commonchemistry.cas.org/detail?cas_rn=98243-83-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Benalaxyl-M', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:98243-83-5', 'https://commonchemistry.cas.org/detail?cas_rn=98243-83-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=methyl(2s)-2-[n-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=98243-83-5; added Common Chemistry CAS names as altLabel: (-)-Benalaxyl, (<em>R</em>)-Benalaxyl, (R)-Methyl 2-(<em>N</em>-(2,6-dimethylphenyl)-2-phenylacetamido)propanoate, <span class="text-smallcaps">D</span>-Alanine, <em>N</em>-(2,6-dimethylphenyl)-<em>N</em>-(2-phenylacetyl)-, methyl ester, <span class="text-smallcaps">D</span>-Alanine, <em>N</em>-(2,6-dimethylphenyl)-<em>N</em>-(phenylacetyl)-, methyl ester, <span class="text-smallcaps">D</span>-Benalaxyl, Benalaxyl-M; object_uuid=fo-cc13238b7b1447f8
cas_match_labels None {'98243-83-5': 'exactMatch'} group_key=methyl(2s)-2-[n-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['chebi']; cas_sources={'98243-83-5': ['chebi']}; assigned CAS labels from group consensus; object_uuid=fo-cc13238b7b1447f8: {'98243-83-5': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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  "uuid": "92723bc2-2807-4d2f-a814-44162ddf5d38",
  "name": null,
  "cas_numbers": [
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  "ec_numbers": [
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  "context": {
    "dimension": "Environmental",
    "media": "Air",
    "strata": "Ground level",
    "population_density": "Urban (>1000 people/square mile)"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
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      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 598.34
    },
    {
      "method_uuid": "7cfdcfcf-b222-4b26-888a-a55f9fbf7ac8",
      "name": "Human toxicity, non-cancer",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 0.000011176
    },
    {
      "method_uuid": "8c3141e9-1f15-43b5-bff2-182e49893a46",
      "name": "Human toxicity, non-cancer_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 0.000011176
    },
    {
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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": 598.34
    }
  ],
  "source": "EF 3.1",
  "identifier": "92723bc2-2807-4d2f-a814-44162ddf5d38",
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      "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 air",
          "Emissions to urban air close to ground"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "Benalaxyl-M",
      "@language": "en",
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      "rdfs:label": "Molecular formula",
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      "@value": [
        "(2R)-2-(2,6-dimethyl-N-(1-oxo-2-phenylethyl)anilino)propanoic acid methyl ester",
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        "methyl (2R)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate",
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