Sodium 2-({2-amino-8-hydroxy-6-[(2-methylphenyl)sulfamoyl]-1-naphthyl}diazenyl)-5-[(chloroacetyl)amino]benzenesulfonate

Benzenesulfonic acid, 2-[2-[2-amino-8-hydroxy-6-[(methylphenylamino)sulfonyl]-1-naphthalenyl]diazenyl]-5-[(2-chloroacetyl)amino]-, sodium salt (1:1)
Benzenesulfonic acid, 2-[[2-amino-8-hydroxy-6-[(methylphenylamino)sulfonyl]-1-naphthalenyl]azo]-5-[(chloroacetyl)amino]-, monosodium salt

Property	Value
InChI2D key string chemrof:inchi2d_key_string	QDXJCWRXWUFFQE-UHFFFAOYSA-M
InChI2D string chemrof:inchi2d_string	InChI=1S/C25H22ClN5O7S2.Na/c1-31(17-5-3-2-4-6-17)39(34,35)18-11-15-7-9-19(27)25(24(15)21(32)13-18)30-29-20-10-8-16(28-23(33)14-26)12-22(20)40(36,37)38;/h2-13,32H,14,27H2,1H3,(H,28,33)(H,36,37,38);/q;+1/p-1
IUPAC name chemrof:IUPAC_name	Benzenesulfonic acid, 2-[2-[2-amino-8-hydroxy-6-[(methylphenylamino)sulfonyl]-1-naphthalenyl]diazenyl]-5-[(2-chloroacetyl)amino]-, sodium salt (1:1)
Molecular formula chemrof:molecular_formula	C25H21ClN5NaO7S2
Molecular mass chemrof:molecular_mass	626.048
Monoisotopic mass chemrof:monoisotopic_mass	625.046862
SMILES string chemrof:smiles_string	CN(c1ccccc1)S(=O)(=O)c1cc(O)c2c(N=Nc3ccc(NC(=O)CCl)cc3S(=O)(=O)[O-])c(N)ccc2c1.[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=70209-97-1	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.067.610	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID60887536	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/135764930	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q82866715	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
60f0869c-c4b5-4a2a-b5e6-fc3570acfbab	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
761723b7-a64a-4b5c-8be8-c6780a0946bf	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
9c875141-0837-401c-8750-d64f5b79eed5	Environmental → Air → Indoor	EF 3.1	kg	2
b6c376bf-ace4-4ccd-8879-7e370fff3099	Environmental → Air → Long-term	EF 3.1	kg	0
112aaef5-4ddf-40aa-acd7-f4006f9f6bd0	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
94827faa-99c4-469b-a067-1ed8ba40d297	Environmental → Air → Unknown	EF 3.1	kg	2
9c6b7b5b-d44e-422e-95cc-2c9f22290baf	Environmental → Ground → Agricultural	EF 3.1	kg	2
3ac410f3-2cd8-4b26-ae5a-46d8a4fd2ccd	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
008ed51e-eacc-45f9-80b9-fbc8474a9c24	Environmental → Ground → Unknown	EF 3.1	kg	2
58a0d587-3fd5-4bbf-98fb-8a1c46e2a013	Environmental → Water → Long-term	EF 3.1	kg	0
feb93f04-2bc0-4af7-be55-8fdc6a059e01	Environmental → Water → Ocean	EF 3.1	kg	2
9c68a626-17b9-44b0-98a8-a6d7e3082345	Environmental → Water → Surface water	EF 3.1	kg	2
1d3d90e8-aaca-4d1f-bfd9-8f7c1ac91e68	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-ff0eefa3d17ae42f",
  "prefLabel": [
    {
      "@value": "Sodium 2-({2-amino-8-hydroxy-6-[(2-methylphenyl)sulfamoyl]-1-naphthyl}diazenyl)-5-[(chloroacetyl)amino]benzenesulfonate",
      "@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": "Benzenesulfonic acid, 2-[2-[2-amino-8-hydroxy-6-[(methylphenylamino)sulfonyl]-1-naphthalenyl]diazenyl]-5-[(2-chloroacetyl)amino]-, sodium salt (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:70209-97-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=70209-97-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenesulfonic acid, 2-[[2-amino-8-hydroxy-6-[(methylphenylamino)sulfonyl]-1-naphthalenyl]azo]-5-[(chloroacetyl)amino]-, monosodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:70209-97-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=70209-97-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C25H21ClN5NaO7S2"
      ],
      "attested_by": {
        "C25H21ClN5NaO7S2": [
          "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:135764930"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(c1ccccc1)S(=O)(=O)c1cc(O)c2c(N=Nc3ccc(NC(=O)CCl)cc3S(=O)(=O)[O-])c(N)ccc2c1.[Na+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QDXJCWRXWUFFQE-UHFFFAOYSA-M"
      ],
      "attested_by": {
        "QDXJCWRXWUFFQE-UHFFFAOYSA-M": [
          "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:135764930"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(c1ccccc1)S(=O)(=O)c1cc(O)c2c(N=Nc3ccc(NC(=O)CCl)cc3S(=O)(=O)[O-])c(N)ccc2c1.[Na+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CN(c1ccccc1)S(=O)(=O)c1cc(O)c2c(N=Nc3ccc(NC(=O)CCl)cc3S(=O)(=O)[O-])c(N)ccc2c1.[Na+]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Benzenesulfonic acid, 2-[2-[2-amino-8-hydroxy-6-[(methylphenylamino)sulfonyl]-1-naphthalenyl]diazenyl]-5-[(2-chloroacetyl)amino]-, sodium salt (1:1)"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(c1ccccc1)S(=O)(=O)c1cc(O)c2c(N=Nc3ccc(NC(=O)CCl)cc3S(=O)(=O)[O-])c(N)ccc2c1.[Na+]"
          ]
        }
      ],
      "attested_by": {
        "CN(c1ccccc1)S(=O)(=O)c1cc(O)c2c(N=Nc3ccc(NC(=O)CCl)cc3S(=O)(=O)[O-])c(N)ccc2c1.[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/C25H22ClN5O7S2.Na/c1-31(17-5-3-2-4-6-17)39(34,35)18-11-15-7-9-19(27)25(24(15)21(32)13-18)30-29-20-10-8-16(28-23(33)14-26)12-22(20)40(36,37)38;/h2-13,32H,14,27H2,1H3,(H,28,33)(H,36,37,38);/q;+1/p-1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Benzenesulfonic acid, 2-[2-[2-amino-8-hydroxy-6-[(methylphenylamino)sulfonyl]-1-naphthalenyl]diazenyl]-5-[(2-chloroacetyl)amino]-, sodium salt (1:1)"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(c1ccccc1)S(=O)(=O)c1cc(O)c2c(N=Nc3ccc(NC(=O)CCl)cc3S(=O)(=O)[O-])c(N)ccc2c1.[Na+]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C25H22ClN5O7S2.Na/c1-31(17-5-3-2-4-6-17)39(34,35)18-11-15-7-9-19(27)25(24(15)21(32)13-18)30-29-20-10-8-16(28-23(33)14-26)12-22(20)40(36,37)38;/h2-13,32H,14,27H2,1H3,(H,28,33)(H,36,37,38);/q;+1/p-1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Benzenesulfonic acid, 2-[2-[2-amino-8-hydroxy-6-[(methylphenylamino)sulfonyl]-1-naphthalenyl]diazenyl]-5-[(2-chloroacetyl)amino]-, sodium salt (1:1)"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Benzenesulfonic acid, 2-[2-[2-amino-8-hydroxy-6-[(methylphenylamino)sulfonyl]-1-naphthalenyl]diazenyl]-5-[(2-chloroacetyl)amino]-, sodium salt (1:1)"
        ]
      },
      "attested_by": {
        "Benzenesulfonic acid, 2-[2-[2-amino-8-hydroxy-6-[(methylphenylamino)sulfonyl]-1-naphthalenyl]diazenyl]-5-[(2-chloroacetyl)amino]-, sodium salt (1:1)": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        626.048
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C1=CC=CC=C1)S(=O)(=O)C2=CC(=C3C(=C2)C=CC(=C3N=NC4=C(C=C(C=C4)NC(=O)CCl)S(=O)(=O)[O-])N)O.[Na+]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(c1ccccc1)S(=O)(=O)c1cc(O)c2c(N=Nc3ccc(NC(=O)CCl)cc3S(=O)(=O)[O-])c(N)ccc2c1.[Na+]"
          ]
        }
      ],
      "attested_by": {
        "626.048": [
          "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": [
        625.046862
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C1=CC=CC=C1)S(=O)(=O)C2=CC(=C3C(=C2)C=CC(=C3N=NC4=C(C=C(C=C4)NC(=O)CCl)S(=O)(=O)[O-])N)O.[Na+]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(c1ccccc1)S(=O)(=O)c1cc(O)c2c(N=Nc3ccc(NC(=O)CCl)cc3S(=O)(=O)[O-])c(N)ccc2c1.[Na+]"
          ]
        }
      ],
      "attested_by": {
        "625.046862": [
          "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/100.067.610",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:135764930;CAS:70209-97-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[70209-97-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=70209-97-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "70209-97-1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID60887536",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:135764930;CAS:70209-97-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[70209-97-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/135764930",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:135764930;CAS:70209-97-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[70209-97-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82866715",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:135764930;CAS:70209-97-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[70209-97-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "008ed51e-eacc-45f9-80b9-fbc8474a9c24",
    "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": [
        "70209-97-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=70209-97-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=70209-97-1"
        }
      ],
      "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": [
        "274-395-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=274-395-5"
      ],
      "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"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Sodium 2-({2-amino-8-hydroxy-6-[(2-methylphenyl)sulfamoyl]-1-naphthyl}diazenyl)-5-[(chloroacetyl)amino]benzenesulfonate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard