Brightway Flows 1.0
GitHub

Direct Yellow 169

fo-93afbf7a5e402dc2

Identity

Type
Chemical salt
CAS
130201-55-7
EC
407-250-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Direct Yellow 169

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string YNFSTYWIIDYVLJ-UHFFFAOYSA-L, YZBBSFQXWRJDPR-UHFFFAOYSA-L, YZBBSFQXWRJDPR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C35H34N12O9S2.2Na/c1-21(48)36-31-19-23(9-11-29(31)45-43-25-5-3-7-27(17-25)57(50,51)52)38-33-40-34(42-35(41-33)47-13-15-56-16-14-47)39-24-10-12-30(32(20-24)37-22(2)49)46-44-26-6-4-8-28(18-26)58(53,54)55;;/h3-12,17-20H,13-16H2,1-2H3,(H,36,48)(H,37,49)(H,50,51,52)(H,53,54,55)(H2,38,39,40,41,42);;/q;2*+1/p-2
IUPAC name chemrof:IUPAC_name Benzenesulfonic acid, 3,3′-[[6-(4-morpholinyl)-1,3,5-triazine-2,4-diyl]bis[imino[2-(acetylamino)-4,1-phenylene]-2,1-diazenediyl]]bis-, sodium salt (1:2)
Molecular formula chemrof:molecular_formula C35H32N12Na2O9S2, C35H34N12Na2O9S2+2
SMILES string chemrof:smiles_string CC(=O)Nc1cc(Nc2nc(Nc3ccc(N=Nc4cccc(S(=O)(=O)[O-])c4)c(NC(C)=O)c3)nc(N3CCOCC3)n2)ccc1N=Nc1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+]

Known URLs

7

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=130201-55-7 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.167.682 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70890455 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/101127919 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/132427610 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/138395912 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q82870324 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
83fe2b5a-e087-4efa-8f13-8b9befad44e4 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
f57b344f-9953-4eca-9ba1-c317d67a8344 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b5bd38ee-b14d-4154-9b24-13588548c7d1 Environmental → Air → Indoor EF 3.1 kg 2
3a621e60-811a-48b8-85be-9ef3361e65b8 Environmental → Air → Long-term EF 3.1 kg 0
572d8124-e4c6-4e09-a311-92e92bb8ef94 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
acf8e281-ea4c-4c31-aad7-9e72ccdcaab4 Environmental → Air → Unknown EF 3.1 kg 2
eb7faf85-05d4-4298-a227-a01abb10cc5f Environmental → Ground → Agricultural EF 3.1 kg 2
fed266ac-32fc-404d-b5e8-4e2976ade271 Environmental → Ground → Non-agricultural EF 3.1 kg 2
dd769d2a-d16c-468f-8024-ed815bcd2d34 Environmental → Ground → Unknown EF 3.1 kg 2
98f80a56-4534-444e-b53c-a609fce2ea22 Environmental → Water → Long-term EF 3.1 kg 0
d19151ed-a14d-4445-b070-f18c8241cf43 Environmental → Water → Ocean EF 3.1 kg 2
2fa3a3ff-6a32-43ac-b1eb-0b9e55253bf0 Environmental → Water → Surface water EF 3.1 kg 2
d9d74b72-dae9-43ac-b3ed-c7d9da6ab4a2 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-93afbf7a5e402dc2",
  "prefLabel": [
    {
      "@value": "Direct Yellow 169",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Benzenesulfonic acid, 3,3′-[[6-(4-morpholinyl)-1,3,5-triazine-2,4-diyl]bis[imino[2-(acetylamino)-4,1-phenylene]-2,1-diazenediyl]]bis-, sodium salt (1:2)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:130201-55-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=130201-55-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenesulfonic acid, 3,3′-[[6-(4-morpholinyl)-1,3,5-triazine-2,4-diyl]bis[imino[2-(acetylamino)-4,1-phenylene]azo]]bis-, disodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:130201-55-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=130201-55-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C35H32N12Na2O9S2",
        "C35H34N12Na2O9S2+2"
      ],
      "attested_by": {
        "C35H32N12Na2O9S2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "C35H34N12Na2O9S2+2": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
            "CC(=O)Nc1cc(Nc2nc(Nc3ccc(N=Nc4cccc(S(=O)(=O)[O-])c4)c(NC(C)=O)c3)nc(N3CCOCC3)n2)ccc1N=Nc1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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        "YZBBSFQXWRJDPR-UHFFFAOYSA-N": [
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      },
      "rdfs:label": "InChIKey",
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "CC(=O)Nc1cc(Nc2nc(Nc3ccc(N=Nc4cccc(S(=O)(=O)[O-])c4)c(NC(C)=O)c3)nc(N3CCOCC3)n2)ccc1N=Nc1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+]"
          ]
        }
      ],
      "attested_by": {
        "CC(=O)Nc1cc(Nc2nc(Nc3ccc(N=Nc4cccc(S(=O)(=O)[O-])c4)c(NC(C)=O)c3)nc(N3CCOCC3)n2)ccc1N=Nc1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+]": [
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    },
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C35H34N12O9S2.2Na/c1-21(48)36-31-19-23(9-11-29(31)45-43-25-5-3-7-27(17-25)57(50,51)52)38-33-40-34(42-35(41-33)47-13-15-56-16-14-47)39-24-10-12-30(32(20-24)37-22(2)49)46-44-26-6-4-8-28(18-26)58(53,54)55;;/h3-12,17-20H,13-16H2,1-2H3,(H,36,48)(H,37,49)(H,50,51,52)(H,53,54,55)(H2,38,39,40,41,42);;/q;2*+1/p-2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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            "CC(=O)Nc1cc(Nc2nc(Nc3ccc(N=Nc4cccc(S(=O)(=O)[O-])c4)c(NC(C)=O)c3)nc(N3CCOCC3)n2)ccc1N=Nc1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C35H34N12O9S2.2Na/c1-21(48)36-31-19-23(9-11-29(31)45-43-25-5-3-7-27(17-25)57(50,51)52)38-33-40-34(42-35(41-33)47-13-15-56-16-14-47)39-24-10-12-30(32(20-24)37-22(2)49)46-44-26-6-4-8-28(18-26)58(53,54)55;;/h3-12,17-20H,13-16H2,1-2H3,(H,36,48)(H,37,49)(H,50,51,52)(H,53,54,55)(H2,38,39,40,41,42);;/q;2*+1/p-2": [
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "@value": [
        "Benzenesulfonic acid, 3,3′-[[6-(4-morpholinyl)-1,3,5-triazine-2,4-diyl]bis[imino[2-(acetylamino)-4,1-phenylene]-2,1-diazenediyl]]bis-, sodium salt (1:2)"
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        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "Benzenesulfonic acid, 3,3′-[[6-(4-morpholinyl)-1,3,5-triazine-2,4-diyl]bis[imino[2-(acetylamino)-4,1-phenylene]-2,1-diazenediyl]]bis-, sodium salt (1:2)": [
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        ]
      }
    }
  },
  "references": [
    {
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      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "2fa3a3ff-6a32-43ac-b1eb-0b9e55253bf0",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
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        "https://w3id.org/chemrof/ChemicalSalt"
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      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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