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1,4-benzenedisulfonic Acid, 2,2'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-, Hexasodium Salt

UUID ab8ffca1-fde5-4ed8-9e27-536983c1087c
Deprecated yes
Replaced By 7e673931-d9d2-42d8-862d-683f0ce965ca
Flow Object IDfo-7af9479d8d4ec01c
Source EF 3.1
Context Environmental → Air → High stack, >150 meters
CAS Numbers 371756-75-1
EC Numbers 476-880-9 , 800-181-3
prefLabel ⓘ
Language Value Provenance
en 1,4-benzenedisulfonic Acid, 2,2'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-, Hexasodium Salt
altLabel ⓘ
Language Value Provenance
en 1,4-Benzenedisulfonic acid, 2,2′-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-, hexasodium salt
en 1,4-Benzenedisulfonic acid, 2,2′-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-, sodium salt (1:6)
References
Shared Properties
Predicate Value
InChIKey AYMQVSYJLSBNAF-TXPPQYTASA-H, AYMQVSYJLSBNAF-UHFFFAOYSA-H
InChI InChI=1S/C44H52N12O22S6.6Na/c1-23(57)19-55(20-24(2)58)43-51-39(49-41(53-43)47-33-17-31(79(61,62)63)11-13-35(33)81(67,68)69)45-29-9-7-27(37(15-29)83(73,74)75)5-6-28-8-10-30(16-38(28)84(76,77)78)46-40-50-42(54-44(52-40)56(21-25(3)59)22-26(4)60)48-34-18-32(80(64,65)66)12-14-36(34)82(70,71)72;;;;;;/h5-18,23-26,57-60H,19-22H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;;;/q;6*+1/p-6, InChI=1S/C44H52N12O22S6.6Na/c1-23(57)19-55(20-24(2)58)43-51-39(49-41(53-43)47-33-17-31(79(61,62)63)11-13-35(33)81(67,68)69)45-29-9-7-27(37(15-29)83(73,74)75)5-6-28-8-10-30(16-38(28)84(76,77)78)46-40-50-42(54-44(52-40)56(21-25(3)59)22-26(4)60)48-34-18-32(80(64,65)66)12-14-36(34)82(70,71)72;;;;;;/h5-18,23-26,57-60H,19-22H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;;;/q;6*+1/p-6/b6-5+;;;;;;
IUPAC name hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]-3-sulfonato-anilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate, hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate, hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-s-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]-3-sulfonato-anilino]-s-triazin-2-yl]amino]benzene-1,4-disulfonate, hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]-3-sulfonato-anilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate, hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate, hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-s-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]-3-sulfonato-anilino]-s-triazin-2-yl]amino]benzene-1,4-disulfonate, hexasodium;2-[[4-[bis(2-oxidanylpropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-oxidanylpropyl)amino]-6-[(2,5-disulfonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]ethenyl]-3-sulfonato-phenyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate, hexasodium;2-[[4-[bis(2-oxidanylpropyl)amino]-6-[[4-[2-[4-[[4-[bis(2-oxidanylpropyl)amino]-6-[(2,5-disulfonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]ethenyl]-3-sulfonato-phenyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
Molecular formula C44H46N12Na6O22S6
SMILES CC(CN(CC(C)O)C1=NC(=NC(=N1)NC2=C(C=CC(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(CC(C)O)CC(C)O)NC6=C(C=CC(=C6)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+], CC(CN(CC(C)O)C1=NC(=NC(=N1)NC2=C(C=CC(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(CC(C)O)CC(C)O)NC6=C(C=CC(=C6)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 ab8ffca1-fde5-4ed8-9e27-536983c1087c producto p0310

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=1,4-benzenedisulfonicacid,2,2'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-,hexasodiumsalt||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=371756-75-1; added Common Chemistry CAS names as altLabel: 1,4-Benzenedisulfonic acid, 2,2′-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-, hexasodium salt, 1,4-Benzenedisulfonic acid, 2,2′-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-, sodium salt (1:6); object_uuid=fo-7af9479d8d4ec01c
cas_match_labels 1 — consensus_match group_key=1,4-benzenedisulfonicacid,2,2'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-,hexasodiumsalt||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['pubchem']; cas_sources={'371756-75-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7af9479d8d4ec01c: {'371756-75-1': 'exactMatch'}
prefLabel 1 — consensus_match group_key=1,4-benzenedisulfonicacid,2,2'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-,hexasodiumsalt||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=371756-75-1; set prefLabel for unique CAS in context using entropy rule; selected=current; current_entropy=4.3849; pubchem_entropy=4.3582; current_score=5.6249; pubchem_score=6.1482; score_improvement=-0.5233; threshold=0.400; min_margin=0.400; object_uuid=fo-7af9479d8d4ec01c

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataHigh stack, >150 meters

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Producto P0310', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': "1,4-benzenedisulfonic Acid, 2,2'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-, Hexasodium Salt", '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'entropy rule kept original name'}}] group_key=1,4-benzenedisulfonicacid,2,2'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-,hexasodiumsalt||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=371756-75-1; set prefLabel for unique CAS in context using entropy rule; selected=current; current_entropy=4.3849; pubchem_entropy=4.3582; current_score=5.6249; pubchem_score=6.1482; score_improvement=-0.5233; threshold=0.400; min_margin=0.400; object_uuid=fo-7af9479d8d4ec01c
altLabel None [{'@value': 'Producto P0310', '@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=1,4-benzenedisulfonicacid,2,2'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-,hexasodiumsalt||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=371756-75-1; added current EF name as altLabel when prefLabel differs; object_uuid=fo-7af9479d8d4ec01c
altLabel [{'@value': 'Producto P0310', '@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': '1,4-Benzenedisulfonic acid, 2,2′-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-, hexasodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:371756-75-1', 'https://commonchemistry.cas.org/detail?cas_rn=371756-75-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1,4-Benzenedisulfonic acid, 2,2′-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-, sodium salt (1:6)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:371756-75-1', 'https://commonchemistry.cas.org/detail?cas_rn=371756-75-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=1,4-benzenedisulfonicacid,2,2'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-,hexasodiumsalt||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=371756-75-1; added Common Chemistry CAS names as altLabel: 1,4-Benzenedisulfonic acid, 2,2′-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-, hexasodium salt, 1,4-Benzenedisulfonic acid, 2,2′-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-, sodium salt (1:6); object_uuid=fo-7af9479d8d4ec01c
cas_match_labels None {'371756-75-1': 'exactMatch'} group_key=1,4-benzenedisulfonicacid,2,2'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-,hexasodiumsalt||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['pubchem']; cas_sources={'371756-75-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7af9479d8d4ec01c: {'371756-75-1': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "ab8ffca1-fde5-4ed8-9e27-536983c1087c",
  "name": null,
  "cas_numbers": [
    "371756-75-1"
  ],
  "ec_numbers": [
    "476-880-9"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Air",
    "strata": "High stack, >150 meters"
  },
  "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": 558.03
    },
    {
      "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": 1.9827e-7
    },
    {
      "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": 1.9827e-7
    },
    {
      "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": 558.03
    }
  ],
  "source": "EF 3.1",
  "identifier": "ab8ffca1-fde5-4ed8-9e27-536983c1087c",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
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      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "ab8ffca1-fde5-4ed8-9e27-536983c1087c",
      "source_flow_name": "producto p0310",
      "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 non-urban air or from high stacks"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "1,4-benzenedisulfonic Acid, 2,2'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-, Hexasodium Salt",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "entropy rule kept original name"
      }
    }
  ],
  "_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-air-hist15me",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C44H46N12Na6O22S6"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12081313",
          "CID:57349462"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "AYMQVSYJLSBNAF-TXPPQYTASA-H",
        "AYMQVSYJLSBNAF-UHFFFAOYSA-H"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC(CN(CC(C)O)C1=NC(=NC(=N1)NC2=C(C=CC(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(CC(C)O)CC(C)O)NC6=C(C=CC(=C6)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]",
        "CC(CN(CC(C)O)C1=NC(=NC(=N1)NC2=C(C=CC(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(CC(C)O)CC(C)O)NC6=C(C=CC(=C6)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
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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/C44H52N12O22S6.6Na/c1-23(57)19-55(20-24(2)58)43-51-39(49-41(53-43)47-33-17-31(79(61,62)63)11-13-35(33)81(67,68)69)45-29-9-7-27(37(15-29)83(73,74)75)5-6-28-8-10-30(16-38(28)84(76,77)78)46-40-50-42(54-44(52-40)56(21-25(3)59)22-26(4)60)48-34-18-32(80(64,65)66)12-14-36(34)82(70,71)72;;;;;;/h5-18,23-26,57-60H,19-22H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;;;/q;6*+1/p-6",
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