2-[(3-aminophenyl)sulfonyl]ethyl Hydrogen Sulfate

3-(2-Sulfatoethylsulfonyl)aniline
3-(β-Sulfatoethylsulfonyl)aniline
3-Aminophenyl 2-sulfatoethyl sulfone
3-Aminophenyl β-sulfatoethyl sulfone
Ethanol, 2-[(3-aminophenyl)sulfonyl]-, 1-(hydrogen sulfate)
Ethanol, 2-[(3-aminophenyl)sulfonyl]-, hydrogen sulfate (ester)
Ethanol, 2-metanilyl-, hydrogen sulfate
Ethanol, 2-metanilyl-, hydrogen sulfate (ester)
m-(2-Sulfatoethylsulfonyl)aniline
m-(β-Sulfatoethylsulfonyl)aniline
m-Aminophenyl β-sulfatoethyl sulfone
β-Sulfatoethyl m-aminophenyl sulfone

Property	Value
InChI2D key string chemrof:inchi2d_key_string	BCLOBWIFURSERL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C8H11NO6S2/c9-7-2-1-3-8(6-7)16(10,11)5-4-15-17(12,13)14/h1-3,6H,4-5,9H2,(H,12,13,14)
IUPAC name chemrof:IUPAC_name	2-[(3-aminophenyl)sulfonyl]ethyl Hydrogen Sulfate
Molecular formula chemrof:molecular_formula	C8H11NO6S2
Molecular mass chemrof:molecular_mass	281.311
Monoisotopic mass chemrof:monoisotopic_mass	281.002779
SMILES string chemrof:smiles_string	Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1

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=2494-88-4	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.017.881	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID90179658	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QSF937M69H	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J33.665C	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/75614	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q83050186	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
75d93759-ee40-417a-805c-a97cb6793b06	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
12daed74-c396-42b9-bd7c-5ab3f01fcccf	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
afaafa7e-952f-47e8-99a6-2620a640c828	Environmental → Air → Indoor	EF 3.1	kg	4
a8d022ed-5dd3-41ee-a856-e640e98024e0	Environmental → Air → Long-term	EF 3.1	kg	0
b80795ac-f132-4636-9be2-402be8458ae2	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
df3feb91-feab-4ca4-bbb5-d7ce81269b37	Environmental → Air → Unknown	EF 3.1	kg	4
1989b161-7ecf-422e-ad95-84438b3174ab	Environmental → Ground → Agricultural	EF 3.1	kg	4
9d3850b1-f9e8-432a-b541-d2a189e610ce	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
b0699046-f6b3-4943-a0ff-e2407e437bb0	Environmental → Ground → Unknown	EF 3.1	kg	4
212fe3f1-34a2-4a32-a52c-6cbba153f936	Environmental → Water → Long-term	EF 3.1	kg	0
14712a0a-b3bd-4aa8-9486-bcab71db9385	Environmental → Water → Ocean	EF 3.1	kg	4
19cc331b-d64e-4391-9736-35b7d676e941	Environmental → Water → Surface water	EF 3.1	kg	4
c3b22571-9ef5-4177-80f6-579b1c4e9249	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-b7873067e9f75368",
  "prefLabel": [
    {
      "@value": "2-[(3-aminophenyl)sulfonyl]ethyl Hydrogen Sulfate",
      "@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": "3-(2-Sulfatoethylsulfonyl)aniline",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2494-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2494-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-(β-Sulfatoethylsulfonyl)aniline",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2494-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2494-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Aminophenyl 2-sulfatoethyl sulfone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2494-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2494-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Aminophenyl β-sulfatoethyl sulfone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2494-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2494-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethanol, 2-[(3-aminophenyl)sulfonyl]-, 1-(hydrogen sulfate)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2494-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2494-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethanol, 2-[(3-aminophenyl)sulfonyl]-, hydrogen sulfate (ester)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2494-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2494-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethanol, 2-metanilyl-, hydrogen sulfate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2494-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2494-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethanol, 2-metanilyl-, hydrogen sulfate (ester)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2494-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2494-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-(2-Sulfatoethylsulfonyl)aniline",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2494-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2494-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-(β-Sulfatoethylsulfonyl)aniline",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2494-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2494-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-Aminophenyl β-sulfatoethyl sulfone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2494-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2494-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Sulfatoethyl m-aminophenyl sulfone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2494-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2494-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H11NO6S2"
      ],
      "attested_by": {
        "C8H11NO6S2": [
          "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:75614"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BCLOBWIFURSERL-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "BCLOBWIFURSERL-UHFFFAOYSA-N": [
          "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:75614"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-[(3-aminophenyl)sulfonyl]ethyl Hydrogen Sulfate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1"
          ]
        }
      ],
      "attested_by": {
        "Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H11NO6S2/c9-7-2-1-3-8(6-7)16(10,11)5-4-15-17(12,13)14/h1-3,6H,4-5,9H2,(H,12,13,14)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-[(3-aminophenyl)sulfonyl]ethyl Hydrogen Sulfate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H11NO6S2/c9-7-2-1-3-8(6-7)16(10,11)5-4-15-17(12,13)14/h1-3,6H,4-5,9H2,(H,12,13,14)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-[(3-aminophenyl)sulfonyl]ethyl Hydrogen Sulfate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-[(3-aminophenyl)sulfonyl]ethyl Hydrogen Sulfate"
        ]
      },
      "attested_by": {
        "2-[(3-aminophenyl)sulfonyl]ethyl Hydrogen Sulfate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        281.311
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)N"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1"
          ]
        }
      ],
      "attested_by": {
        "281.311": [
          "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": [
        281.002779
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)N"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1"
          ]
        }
      ],
      "attested_by": {
        "281.002779": [
          "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=J33.665C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75614;CAS:2494-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2494-88-4]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.017.881",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75614;CAS:2494-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2494-88-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=2494-88-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75614;CAS:2494-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2494-88-4]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID90179658",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75614;CAS:2494-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2494-88-4]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QSF937M69H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75614;CAS:2494-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2494-88-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/75614",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75614;CAS:2494-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[2494-88-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q83050186",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75614;CAS:2494-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2494-88-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "12daed74-c396-42b9-bd7c-5ab3f01fcccf",
    "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": {
      "@value": [
        "2494-88-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=2494-88-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=2494-88-4"
        }
      ],
      "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": [
        "219-668-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=219-668-1"
      ],
      "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/NeutralMolecule"
  ]
}

2-[(3-aminophenyl)sulfonyl]ethyl Hydrogen Sulfate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard