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5-chloro-1H-indole-2,3-dione

UUID f50ccd29-a6b4-4e63-b5b2-4e7a695c2299
Flow Object IDfo-24b648c8f188bf9f
Source EF 3.1
Context Environmental → Water → Surface water
CAS Numbers 67989-23-5
EC Numbers 268-007-3
prefLabel ⓘ
Language Value Provenance
en 5-chloro-1H-indole-2,3-dione
altLabel ⓘ
Language Value Provenance
en 1,2,4-Benzenetricarboxylic acid, decyl octyl ester
en Decyl octyl 1,2,4-benzenetricarboxylate
en Octyl decyl trimellitate
en Trimex N 08
en Trimex N 080
References
Shared Properties
Predicate Value
InChIKey CEHLBXHUAJNROI-UHFFFAOYSA-N, DBHLGETWEBINBX-UHFFFAOYSA-M, DBHLGETWEBINBX-UHFFFAOYSA-N, LGBBBRJCHQVTRG-UHFFFAOYSA-N, PVCRYMXYJQDBEY-UHFFFAOYSA-N, XHDJYQWGFIBCEP-UHFFFAOYSA-N, YCAJENWBJXXARG-UHFFFAOYSA-N
InChI InChI=1S/C10H22O.C9H6O6.C8H18O/c1-2-3-4-5-6-7-8-9-10-11;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;1-2-3-4-5-6-7-8-9/h11H,2-10H2,1H3;1-3H,(H,10,11)(H,12,13)(H,14,15);9H,2-8H2,1H3, InChI=1S/C27H42O6/c1-3-5-7-9-11-12-14-16-19-32-26(30)23-18-17-22(25(28)29)21-24(23)27(31)33-20-15-13-10-8-6-4-2/h17-18,21H,3-16,19-20H2,1-2H3,(H,28,29), InChI=1S/C27H42O6/c1-3-5-7-9-11-12-14-16-19-32-26(30)23-18-17-22(25(28)29)21-24(23)27(31)33-20-15-13-10-8-6-4-2/h17-18,21H,3-16,19-20H2,1-2H3,(H,28,29)/p-1, InChI=1S/C27H42O6/c1-3-5-7-9-11-12-14-16-20-33-27(31)23-18-17-22(21-24(23)25(28)29)26(30)32-19-15-13-10-8-6-4-2/h17-18,21H,3-16,19-20H2,1-2H3,(H,28,29), InChI=1S/C35H58O6/c1-4-7-10-13-16-17-20-23-27-40-34(37)31-25-24-30(33(36)39-26-21-18-14-11-8-5-2)29-32(31)35(38)41-28-22-19-15-12-9-6-3/h24-25,29H,4-23,26-28H2,1-3H3, InChI=1S/C39H66O6.C33H54O6/c1-4-7-10-13-16-19-22-25-30-43-37(40)34-28-29-35(38(41)44-31-26-23-20-17-14-11-8-5-2)36(33-34)39(42)45-32-27-24-21-18-15-12-9-6-3;1-4-7-10-13-16-19-24-37-31(34)28-22-23-29(32(35)38-25-20-17-14-11-8-5-2)30(27-28)33(36)39-26-21-18-15-12-9-6-3/h28-29,33H,4-27,30-32H2,1-3H3;22-23,27H,4-21,24-26H2,1-3H3, InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
IUPAC name 1-O-decyl 2-O,4-O-dioctyl benzene-1,2,4-tricarboxylate, 2-[decoxy(oxo)methyl]-5-[octoxy(oxo)methyl]benzoic acid, 2-decoxycarbonyl-5-octoxycarbonyl-benzoic acid, 2-decoxycarbonyl-5-octoxycarbonylbenzoic acid, 4-[decoxy(oxo)methyl]-3-[octoxy(oxo)methyl]benzoate, 4-[decoxy(oxo)methyl]-3-[octoxy(oxo)methyl]benzoic acid, 4-decoxycarbonyl-3-octoxycarbonyl-benzoate, 4-decoxycarbonyl-3-octoxycarbonyl-benzoic acid, 4-decoxycarbonyl-3-octoxycarbonylbenzoate, 4-decoxycarbonyl-3-octoxycarbonylbenzoic acid, 5-chloranyl-1H-indole-2,3-dione, 5-chloro-1H-indole-2,3-dione, 5-chloroindoline-2,3-dione, 5-chloroisatin, O1-decyl O2,O4-dioctyl benzene-1,2,4-tricarboxylate, benzene-1,2,4-tricarboxylic acid O1-decyl ester O2,O4-dioctyl ester, benzene-1,2,4-tricarboxylic acid trioctyl ester;benzene-1,2,4-tricarboxylic acid tris-decyl ester, benzene-1,2,4-tricarboxylic acid;1-decanol;1-octanol, benzene-1,2,4-tricarboxylic acid;decan-1-ol;octan-1-ol, decan-1-ol;octan-1-ol;trimellitic acid, trioctyl benzene-1,2,4-tricarboxylate;tris-decyl benzene-1,2,4-tricarboxylate
Molecular formula C27H41O6-, C27H42O6, C27H46O8, C35H58O6, C72H120O12, C8H4ClNO2
SMILES C1=CC2=C(C=C1Cl)C(=O)C(=O)N2, CCCCCCCCCCO.CCCCCCCCO.C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O, CCCCCCCCCCOC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)OCCCCCCCC, CCCCCCCCCCOC(=O)C1=C(C=C(C=C1)C(=O)OCCCCCCCC)C(=O)O, CCCCCCCCCCOC(=O)C1=C(C=C(C=C1)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC, CCCCCCCCCCOC(=O)C1=C(C=C(C=C1)C(=O)[O-])C(=O)OCCCCCCCC, CCCCCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC.CCCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 f50ccd29-a6b4-4e63-b5b2-4e7a695c2299 1,2,4-Benzenetricarboxylic acid, decyl octyl ester

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 1,2,4-Benzenetricarboxylic acid, decyl octyl ester Emissions/Emissions to water/Emissions to fresh water kg exactMatch —

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=1,2,4-benzenetricarboxylicacid,decyloctylester||dimension=Environmental > media=Water > water_body=Unknown; cas=67989-23-5; added Common Chemistry CAS names as altLabel: 1,2,4-Benzenetricarboxylic acid, decyl octyl ester, Decyl octyl 1,2,4-benzenetricarboxylate, Octyl decyl trimellitate, Trimex N 08, Trimex N 080; object_uuid=fo-24b648c8f188bf9f
cas_match_labels 1 — consensus_match group_key=1,2,4-benzenetricarboxylicacid,decyloctylester||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67989-23-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-24b648c8f188bf9f: {'67989-23-5': 'exactMatch'}
prefLabel 1 — consensus_match group_key=1,2,4-benzenetricarboxylicacid,decyloctylester||dimension=Environmental > media=Water > water_body=Unknown; cas=67989-23-5; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.9425; pubchem_entropy=3.5503; current_score=4.3625; pubchem_score=3.7703; score_improvement=0.5921; threshold=0.400; min_margin=0.400; object_uuid=fo-24b648c8f188bf9f

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodySurface water

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': '1,2,4-Benzenetricarboxylic Acid, Decyl Octyl Ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': '5-chloro-1H-indole-2,3-dione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:67989-23-5', 'name:5-chloro-1H-indole-2,3-dione', 'https://pubchem.ncbi.nlm.nih.gov/compound/87203'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}] group_key=1,2,4-benzenetricarboxylicacid,decyloctylester||dimension=Environmental > media=Water > water_body=Unknown; cas=67989-23-5; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.9425; pubchem_entropy=3.5503; current_score=4.3625; pubchem_score=3.7703; score_improvement=0.5921; threshold=0.400; min_margin=0.400; object_uuid=fo-24b648c8f188bf9f
altLabel None [{'@value': '1,2,4-Benzenetricarboxylic Acid, Decyl Octyl Ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] group_key=1,2,4-benzenetricarboxylicacid,decyloctylester||dimension=Environmental > media=Water > water_body=Unknown; cas=67989-23-5; added current EF name as altLabel when prefLabel differs; object_uuid=fo-24b648c8f188bf9f
altLabel [{'@value': '1,2,4-Benzenetricarboxylic Acid, Decyl Octyl Ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] [{'@value': '1,2,4-Benzenetricarboxylic acid, decyl octyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:67989-23-5', 'https://commonchemistry.cas.org/detail?cas_rn=67989-23-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Decyl octyl 1,2,4-benzenetricarboxylate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:67989-23-5', 'https://commonchemistry.cas.org/detail?cas_rn=67989-23-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Octyl decyl trimellitate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:67989-23-5', 'https://commonchemistry.cas.org/detail?cas_rn=67989-23-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trimex N 08', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:67989-23-5', 'https://commonchemistry.cas.org/detail?cas_rn=67989-23-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trimex N 080', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:67989-23-5', 'https://commonchemistry.cas.org/detail?cas_rn=67989-23-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=1,2,4-benzenetricarboxylicacid,decyloctylester||dimension=Environmental > media=Water > water_body=Unknown; cas=67989-23-5; added Common Chemistry CAS names as altLabel: 1,2,4-Benzenetricarboxylic acid, decyl octyl ester, Decyl octyl 1,2,4-benzenetricarboxylate, Octyl decyl trimellitate, Trimex N 08, Trimex N 080; object_uuid=fo-24b648c8f188bf9f
cas_match_labels None {'67989-23-5': 'exactMatch'} group_key=1,2,4-benzenetricarboxylicacid,decyloctylester||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67989-23-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-24b648c8f188bf9f: {'67989-23-5': '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": [
    "268-007-3"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Surface water"
  },
  "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": 0.021903
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.021903
    }
  ],
  "source": "EF 3.1",
  "identifier": "f50ccd29-a6b4-4e63-b5b2-4e7a695c2299",
  "input_datasets": [
    "EF 3.1"
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  "source_refs": [
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      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "f50ccd29-a6b4-4e63-b5b2-4e7a695c2299",
      "source_flow_name": "1,2,4-Benzenetricarboxylic acid, decyl octyl ester",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
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          "Emissions to water",
          "Emissions to fresh water"
        ]
      }
    }
  ],
  "prefLabel": [
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      "@value": "5-chloro-1H-indole-2,3-dione",
      "@language": "en",
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        ],
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      }
    }
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  "_sources": {
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    "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",
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    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
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  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-wate-suwa",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
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      "@value": [
        "C27H41O6-",
        "C27H42O6",
        "C27H46O8",
        "C35H58O6",
        "C72H120O12",
        "C8H4ClNO2"
      ],
      "rdfs:label": "Molecular formula",
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    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "CEHLBXHUAJNROI-UHFFFAOYSA-N",
        "DBHLGETWEBINBX-UHFFFAOYSA-M",
        "DBHLGETWEBINBX-UHFFFAOYSA-N",
        "LGBBBRJCHQVTRG-UHFFFAOYSA-N",
        "PVCRYMXYJQDBEY-UHFFFAOYSA-N",
        "XHDJYQWGFIBCEP-UHFFFAOYSA-N",
        "YCAJENWBJXXARG-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "C1=CC2=C(C=C1Cl)C(=O)C(=O)N2",
        "CCCCCCCCCCO.CCCCCCCCO.C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O",
        "CCCCCCCCCCOC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)OCCCCCCCC",
        "CCCCCCCCCCOC(=O)C1=C(C=C(C=C1)C(=O)OCCCCCCCC)C(=O)O",
        "CCCCCCCCCCOC(=O)C1=C(C=C(C=C1)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC",
        "CCCCCCCCCCOC(=O)C1=C(C=C(C=C1)C(=O)[O-])C(=O)OCCCCCCCC",
        "CCCCCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC.CCCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC"
      ],
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "@value": [
        "InChI=1S/C10H22O.C9H6O6.C8H18O/c1-2-3-4-5-6-7-8-9-10-11;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;1-2-3-4-5-6-7-8-9/h11H,2-10H2,1H3;1-3H,(H,10,11)(H,12,13)(H,14,15);9H,2-8H2,1H3",
        "InChI=1S/C27H42O6/c1-3-5-7-9-11-12-14-16-19-32-26(30)23-18-17-22(25(28)29)21-24(23)27(31)33-20-15-13-10-8-6-4-2/h17-18,21H,3-16,19-20H2,1-2H3,(H,28,29)",
        "InChI=1S/C27H42O6/c1-3-5-7-9-11-12-14-16-19-32-26(30)23-18-17-22(25(28)29)21-24(23)27(31)33-20-15-13-10-8-6-4-2/h17-18,21H,3-16,19-20H2,1-2H3,(H,28,29)/p-1",
        "InChI=1S/C27H42O6/c1-3-5-7-9-11-12-14-16-20-33-27(31)23-18-17-22(21-24(23)25(28)29)26(30)32-19-15-13-10-8-6-4-2/h17-18,21H,3-16,19-20H2,1-2H3,(H,28,29)",
        "InChI=1S/C35H58O6/c1-4-7-10-13-16-17-20-23-27-40-34(37)31-25-24-30(33(36)39-26-21-18-14-11-8-5-2)29-32(31)35(38)41-28-22-19-15-12-9-6-3/h24-25,29H,4-23,26-28H2,1-3H3",
        "InChI=1S/C39H66O6.C33H54O6/c1-4-7-10-13-16-19-22-25-30-43-37(40)34-28-29-35(38(41)44-31-26-23-20-17-14-11-8-5-2)36(33-34)39(42)45-32-27-24-21-18-15-12-9-6-3;1-4-7-10-13-16-19-24-37-31(34)28-22-23-29(32(35)38-25-20-17-14-11-8-5-2)30(27-28)33(36)39-26-21-18-15-12-9-6-3/h28-29,33H,4-27,30-32H2,1-3H3;22-23,27H,4-21,24-26H2,1-3H3",
        "InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)"
      ],
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      "@value": [
        "1-O-decyl 2-O,4-O-dioctyl benzene-1,2,4-tricarboxylate",
        "2-[decoxy(oxo)methyl]-5-[octoxy(oxo)methyl]benzoic acid",
        "2-decoxycarbonyl-5-octoxycarbonyl-benzoic acid",
        "2-decoxycarbonyl-5-octoxycarbonylbenzoic acid",
        "4-[decoxy(oxo)methyl]-3-[octoxy(oxo)methyl]benzoate",
        "4-[decoxy(oxo)methyl]-3-[octoxy(oxo)methyl]benzoic acid",
        "4-decoxycarbonyl-3-octoxycarbonyl-benzoate",
        "4-decoxycarbonyl-3-octoxycarbonyl-benzoic acid",
        "4-decoxycarbonyl-3-octoxycarbonylbenzoate",
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