Consensus flow list

Identity

Type
Chemical salt
CAS
41098-56-0
EC
255-217-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Hexasodium 2,2'-(ethene-1,2-diylbis{(3-sulfonato-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino})dibenzene-1,4-disulfonate

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FUYQOVBGGZJNLX-UHFFFAOYSA-N, KMPSLWWDIJFERN-UHFFFAOYSA-H
InChI2D string chemrof:inchi2d_string InChI=1S/C40H44N12O18S6.6Na/c1-5-51(6-2)39-47-35(45-37(49-39)43-29-21-27(71(53,54)55)15-17-31(29)73(59,60)61)41-25-13-11-23(33(19-25)75(65,66)67)9-10-24-12-14-26(20-34(24)76(68,69)70)42-36-46-38(50-40(48-36)52(7-3)8-4)44-30-22-28(72(56,57)58)16-18-32(30)74(62,63)64;;;;;;/h9-22H,5-8H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6
IUPAC name chemrof:IUPAC_name Hexasodium 2,2'-(ethene-1,2-diylbis{(3-sulfonato-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino})dibenzene-1,4-disulfonate
Molecular formula chemrof:molecular_formula C40H38N12Na6O18S6, C40H44N12Na6O18S6
SMILES string chemrof:smiles_string CCN(CC)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC)CC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Known URLs

2

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=41098-56-0 enrich_references.consensus_cas_link
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/131853713 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
a7d761c3-6cee-4fa7-bcaf-8271088d8c88 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
f5f9339f-0615-421b-a611-68fb7258256c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
faf14ef2-e7df-4dbb-b32e-be872e178eab Environmental → Air → Indoor EF 3.1 kg 4
6d87fc10-9976-4488-b552-2d813d581a83 Environmental → Air → Long-term EF 3.1 kg 0
576110dd-2a4b-451c-85a5-a699121e37a0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
c41a0565-6052-477d-a00a-aac767058a2b Environmental → Air → Unknown EF 3.1 kg 4
3c384343-598f-4f51-b4f1-0f36d1baf79e Environmental → Ground → Agricultural EF 3.1 kg 4
1b3fd03a-da21-4c76-92a7-1e233fab9dcb Environmental → Ground → Non-agricultural EF 3.1 kg 4
383aaac8-1d0c-43a9-bcb2-fae9d8ba14a2 Environmental → Ground → Unknown EF 3.1 kg 4
53b49964-c371-4309-97be-c521749347b7 Environmental → Water → Long-term EF 3.1 kg 0
ec20fc4e-b113-4e1a-87cd-cc96c7004e4a Environmental → Water → Ocean EF 3.1 kg 4
23d53b74-0a7e-4a6a-a34f-3598b0d34350 Environmental → Water → Surface water EF 3.1 kg 4
2bb12210-e1f1-4718-86b8-a2c55368e2eb Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-cc7c85f6799522f4",
  "prefLabel": [
    {
      "@value": "Hexasodium 2,2'-(ethene-1,2-diylbis{(3-sulfonato-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino})dibenzene-1,4-disulfonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,4-Benzenedisulfonic acid, 2,2′-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis-, hexasodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:41098-56-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41098-56-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,4-Benzenedisulfonic acid, 2,2′-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis-, sodium salt (1:6)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:41098-56-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41098-56-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2′-(1,2-Ethenediyl)bis[5-[[4-(diethylamino)-6-[(2,5-disulfophenyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid] hexasodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "CAS:41098-56-0",
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          "https://commonchemistry.cas.org/detail?cas_rn=41098-56-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fluorescent brightener 357",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=41098-56-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexasodium 2,2′-[vinylenebis[(3-sulfonato-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis[benzene-1,4-disulfonate]",
      "@language": "en",
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          "https://commonchemistry.cas.org/detail?cas_rn=41098-56-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C40H38N12Na6O18S6",
        "C40H44N12Na6O18S6"
      ],
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        "C40H38N12Na6O18S6": [
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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            "CCN(CC)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC)CC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
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      },
      "rdfs:label": "InChIKey",
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        },
        {
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            "CCN(CC)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC)CC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCN(CC)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC)CC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "CCN(CC)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC)CC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]": [
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C40H44N12O18S6.6Na/c1-5-51(6-2)39-47-35(45-37(49-39)43-29-21-27(71(53,54)55)15-17-31(29)73(59,60)61)41-25-13-11-23(33(19-25)75(65,66)67)9-10-24-12-14-26(20-34(24)76(68,69)70)42-36-46-38(50-40(48-36)52(7-3)8-4)44-30-22-28(72(56,57)58)16-18-32(30)74(62,63)64;;;;;;/h9-22H,5-8H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6"
      ],
      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCN(CC)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC)CC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C40H44N12O18S6.6Na/c1-5-51(6-2)39-47-35(45-37(49-39)43-29-21-27(71(53,54)55)15-17-31(29)73(59,60)61)41-25-13-11-23(33(19-25)75(65,66)67)9-10-24-12-14-26(20-34(24)76(68,69)70)42-36-46-38(50-40(48-36)52(7-3)8-4)44-30-22-28(72(56,57)58)16-18-32(30)74(62,63)64;;;;;;/h9-22H,5-8H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Hexasodium 2,2'-(ethene-1,2-diylbis{(3-sulfonato-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino})dibenzene-1,4-disulfonate"
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      },
      "attested_by": {
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  },
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  "@type": [
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}

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