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2-amino-4-sulfobenzoic Acid

fo-749f71a1651a3371

Identity

Type
Neutral molecule
CAS
98-43-1
EC
202-668-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-amino-4-sulfobenzoic Acid

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GRGSHONWRKRWGP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H7NO5S/c8-6-3-4(14(11,12)13)1-2-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)
IUPAC name chemrof:IUPAC_name 2-amino-4-sulfobenzoic Acid
Molecular formula chemrof:molecular_formula C7H7NO5S
Molecular mass chemrof:molecular_mass 217.202
Monoisotopic mass chemrof:monoisotopic_mass 217.004493
SMILES string chemrof:smiles_string Nc1cc(S(=O)(=O)O)ccc1C(=O)O

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=98-43-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.426 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4059172 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/87T8B9176E enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J25.856C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/66822 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27269842 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e11572a1-929b-44f6-a332-4f3d24b052cf Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e553246e-bb7a-40f5-8cd7-d792d597e53a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
6de3bf59-c501-4977-b635-cfec670dc79f Environmental → Air → Indoor EF 3.1 kg 2
644e3885-ab77-4205-8692-14f7b0432ccb Environmental → Air → Long-term EF 3.1 kg 0
b89e0980-a206-43ad-aea7-a0c54f44c4ea Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
45ac7e7e-50c2-47aa-8351-13fcc68e7838 Environmental → Air → Unknown EF 3.1 kg 2
16992f90-30ab-4fdb-811e-e31b6ff41332 Environmental → Ground → Agricultural EF 3.1 kg 2
7c57682d-1433-431d-9a39-be4226952fcc Environmental → Ground → Non-agricultural EF 3.1 kg 2
498a20b7-aca3-4468-9591-48f844915326 Environmental → Ground → Unknown EF 3.1 kg 2
253a1794-a0fb-412d-8371-cd522d3268a1 Environmental → Water → Long-term EF 3.1 kg 0
433a1c41-fe99-4cdf-8013-603fe76d5c97 Environmental → Water → Ocean EF 3.1 kg 2
d68d0229-3cf1-4a08-a7e1-4cfb271209d7 Environmental → Water → Surface water EF 3.1 kg 2
8373aeff-a55e-41f9-8770-1cc92bfb07ca 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-749f71a1651a3371",
  "prefLabel": [
    {
      "@value": "2-amino-4-sulfobenzoic Acid",
      "@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-Amino-4-sulfobenzenecarboxylic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98-43-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98-43-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Amino-4-carboxybenzenesulfonic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98-43-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98-43-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Sulfoanthranilic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98-43-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98-43-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Anthranilic acid, 4-sulfo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98-43-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98-43-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzoic acid, 2-amino-4-sulfo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98-43-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98-43-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C7H7NO5S"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "GRGSHONWRKRWGP-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "GRGSHONWRKRWGP-UHFFFAOYSA-N": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
        "Nc1cc(S(=O)(=O)O)ccc1C(=O)O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cc(S(=O)(=O)O)ccc1C(=O)O"
          ]
        }
      ],
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H7NO5S/c8-6-3-4(14(11,12)13)1-2-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)"
      ],
      "provenance": [
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        },
        {
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          ]
        }
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-amino-4-sulfobenzoic Acid"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-amino-4-sulfobenzoic Acid"
        ]
      },
      "attested_by": {
        "2-amino-4-sulfobenzoic Acid": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        217.202
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
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          "prov:hadPrimarySource": [
            "C1=CC(=C(C=C1S(=O)(=O)O)N)C(=O)O"
          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "217.202": [
          "rdkit_post_consensus",
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        ]
      },
      "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": [
        217.004493
      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cc(S(=O)(=O)O)ccc1C(=O)O"
          ]
        }
      ],
      "attested_by": {
        "217.004493": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J25.856C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:66822;CAS:98-43-1"
        ],
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      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.002.426",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[98-43-1]"
      }
    },
    {
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      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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        "prov:hadPrimarySource": [
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    },
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[98-43-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/87T8B9176E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[98-43-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/66822",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:66822;CAS:98-43-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[98-43-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27269842",
      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[98-43-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "16992f90-30ab-4fdb-811e-e31b6ff41332",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
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      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=98-43-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=98-43-1"
        }
      ],
      "provenance": {
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        "prov:wasDerivedFrom": "cas_numbers"
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    },
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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