Consensus flow list

7-acetamido-4-hydroxy-3-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2-sulphonic Acid, Sodium Salt

fo-21d0a02e5fb05fd6

Identity

Type
Chemical salt
CAS
85536-87-4
EC
287-574-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 7-acetamido-4-hydroxy-3-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2-sulphonic Acid, Sodium Salt

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GQYBFALQKPKBPK-UHFFFAOYSA-L
InChI2D string chemrof:inchi2d_string InChI=1S/C20H19N3O11S3.2Na/c1-12(24)21-15-4-7-17-13(10-15)11-18(36(28,29)30)19(20(17)25)23-22-14-2-5-16(6-3-14)35(26,27)9-8-34-37(31,32)33;;/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
IUPAC name chemrof:IUPAC_name 7-acetamido-4-hydroxy-3-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2-sulphonic Acid, Sodium Salt
Molecular formula chemrof:molecular_formula C20H17N3Na2O11S3
Molecular mass chemrof:molecular_mass 617.547
Monoisotopic mass chemrof:monoisotopic_mass 616.98206
SMILES string chemrof:smiles_string CC(=O)Nc1ccc2c(O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]

Known URLs

5

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=85536-87-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.079.585 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID901335885 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/174475 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126600937 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
33ce1b51-cb56-40cb-8ab6-9cc5fcf9912c Environmental → Air → Aircraft cruise height EF 3.1 kg 4
66ff7b00-46a0-48f8-b66c-78b794157dd2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
489d2aa3-e2f3-491d-8003-dbf0aa31bb65 Environmental → Air → Indoor EF 3.1 kg 4
205c5d45-6d6e-4013-bfe7-4dce1c385de9 Environmental → Air → Long-term EF 3.1 kg 0
265e1ca4-8ee0-4fc4-9200-7dc9b875693e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
3ce3f789-36c2-491a-992f-8473ffd87fab Environmental → Air → Unknown EF 3.1 kg 4
dfce24e7-5b81-4e7f-9cd1-2bb4cf560c5f Environmental → Ground → Agricultural EF 3.1 kg 4
0417a272-106e-48c1-8c37-96b95eb3eb63 Environmental → Ground → Non-agricultural EF 3.1 kg 4
281bb03a-ff58-456b-a751-fd6c31bbac5e Environmental → Ground → Unknown EF 3.1 kg 4
3d508867-5918-4063-ac6f-7391c303e596 Environmental → Water → Long-term EF 3.1 kg 0
dbc03d52-71cf-4e76-9c04-21359e567799 Environmental → Water → Ocean EF 3.1 kg 4
3f8ee474-3032-4cae-b879-f46275e3d69d Environmental → Water → Surface water EF 3.1 kg 4
3988ae34-fadd-43ba-96ac-58bbe6bda2a5 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-21d0a02e5fb05fd6",
  "prefLabel": [
    {
      "@value": "7-acetamido-4-hydroxy-3-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2-sulphonic Acid, Sodium Salt",
      "@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": "2-Naphthalenesulfonic acid, 7-(acetylamino)-4-hydroxy-3-[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, sodium salt (1:?)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:85536-87-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=85536-87-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Naphthalenesulfonic acid, 7-(acetylamino)-4-hydroxy-3-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, sodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:85536-87-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=85536-87-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C20H17N3Na2O11S3"
      ],
      "attested_by": {
        "C20H17N3Na2O11S3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:174475"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)Nc1ccc2c(O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "GQYBFALQKPKBPK-UHFFFAOYSA-L"
      ],
      "attested_by": {
        "GQYBFALQKPKBPK-UHFFFAOYSA-L": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:174475"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)Nc1ccc2c(O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(=O)Nc1ccc2c(O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "7-acetamido-4-hydroxy-3-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2-sulphonic Acid, Sodium Salt"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)Nc1ccc2c(O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]"
          ]
        }
      ],
      "attested_by": {
        "CC(=O)Nc1ccc2c(O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c(S(=O)(=O)[O-])cc2c1.[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/C20H19N3O11S3.2Na/c1-12(24)21-15-4-7-17-13(10-15)11-18(36(28,29)30)19(20(17)25)23-22-14-2-5-16(6-3-14)35(26,27)9-8-34-37(31,32)33;;/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "7-acetamido-4-hydroxy-3-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2-sulphonic Acid, Sodium Salt"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)Nc1ccc2c(O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C20H19N3O11S3.2Na/c1-12(24)21-15-4-7-17-13(10-15)11-18(36(28,29)30)19(20(17)25)23-22-14-2-5-16(6-3-14)35(26,27)9-8-34-37(31,32)33;;/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "7-acetamido-4-hydroxy-3-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2-sulphonic Acid, Sodium Salt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "7-acetamido-4-hydroxy-3-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2-sulphonic Acid, Sodium Salt"
        ]
      },
      "attested_by": {
        "7-acetamido-4-hydroxy-3-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2-sulphonic Acid, Sodium Salt": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        617.547
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)NC1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)Nc1ccc2c(O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]"
          ]
        }
      ],
      "attested_by": {
        "617.547": [
          "rdkit_post_consensus",
          "rdkit_pre_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": [
        616.98206
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)NC1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)Nc1ccc2c(O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]"
          ]
        }
      ],
      "attested_by": {
        "616.98206": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.079.585",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:174475;CAS:85536-87-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[85536-87-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=85536-87-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "85536-87-4"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID901335885",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:174475;CAS:85536-87-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[85536-87-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/174475",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:174475;CAS:85536-87-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[85536-87-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126600937",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:174475;CAS:85536-87-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[85536-87-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0417a272-106e-48c1-8c37-96b95eb3eb63",
    "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": [
        "85536-87-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=85536-87-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=85536-87-4"
        }
      ],
      "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": [
        "287-574-8"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=287-574-8"
      ],
      "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"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.