Producto P0310

Property	Value
InChI2D key string chemrof:inchi2d_key_string	AYMQVSYJLSBNAF-UHFFFAOYSA-H
InChI2D string chemrof:inchi2d_string	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
IUPAC name chemrof:IUPAC_name	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
Molecular formula chemrof:molecular_formula	C44H46N12Na6O22S6
Molecular mass chemrof:molecular_mass	1425.256
Monoisotopic mass chemrof:monoisotopic_mass	1424.056003
SMILES string chemrof:smiles_string	CC(O)CN(CC(C)O)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC(C)O)CC(C)O)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+]

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=371756-75-1	enrich_references.consensus_cas_link

Flow	Context	Source	Unit	CFs
2db434c2-d72a-4933-bfe2-122ca49b5693	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
489da982-51c6-435d-923a-a75e24ca92d7	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
6ce00feb-4273-423e-8d51-d33b36ad0aaf	Environmental → Air → Indoor	EF 3.1	kg	4
b5c6acdb-2d1c-4898-a38d-5ce9251ec1a0	Environmental → Air → Long-term	EF 3.1	kg	0
ab8ffca1-fde5-4ed8-9e27-536983c1087c	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
3ebde2f1-c48d-41f1-867b-14dfdd2feee1	Environmental → Air → Unknown	EF 3.1	kg	4
8f42e86a-0ecb-4bb7-990e-8101febd0f9c	Environmental → Ground → Agricultural	EF 3.1	kg	4
8512f81f-2a92-46ca-8024-53b7e1a3af63	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
e1ee967e-3f39-4123-b5b3-d2479fe748cd	Environmental → Ground → Unknown	EF 3.1	kg	4
41239143-c779-4bea-a4f4-56076bcded29	Environmental → Water → Long-term	EF 3.1	kg	0
787216dc-9a19-47dc-bd0a-c2331f4ffdf2	Environmental → Water → Ocean	EF 3.1	kg	4
fe072e08-0502-4222-90c6-59d6a519fce6	Environmental → Water → Surface water	EF 3.1	kg	4
26484305-da5c-4c6c-a860-170ab122b6d2	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (52 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-6408ce41251d442f",
  "prefLabel": [
    {
      "@value": "Producto P0310",
      "@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": [],
  "properties": {
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@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"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "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"
        ]
      },
      "attested_by": {
        "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": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(O)CN(CC(C)O)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC(C)O)CC(C)O)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",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "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"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(O)CN(CC(C)O)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC(C)O)CC(C)O)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": {
        "CC(O)CN(CC(C)O)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC(C)O)CC(C)O)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+]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@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"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "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"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(O)CN(CC(C)O)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC(C)O)CC(C)O)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/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": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "AYMQVSYJLSBNAF-UHFFFAOYSA-H"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CC(O)CN(CC(C)O)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC(C)O)CC(C)O)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": {
        "AYMQVSYJLSBNAF-UHFFFAOYSA-H": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C44H46N12Na6O22S6"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CC(O)CN(CC(C)O)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC(C)O)CC(C)O)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": {
        "C44H46N12Na6O22S6": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        1425.256
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CC(O)CN(CC(C)O)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC(C)O)CC(C)O)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": {
        "1425.256": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        1424.056003
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CC(O)CN(CC(C)O)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC(C)O)CC(C)O)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": {
        "1424.056003": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=371756-75-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "371756-75-1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "26484305-da5c-4c6c-a860-170ab122b6d2",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "371756-75-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=371756-75-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=371756-75-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "476-880-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=476-880-9"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/ChemicalSalt"
  ]
}

Producto P0310

Identity

Structure

Properties

Known URLs

Elementary flows

History

Full record

Keyboard