Consensus flow list

6-[[(4-methylphenyl)sulphonyl]amino]hexanoic Acid

fo-942c8feeb18aacd2

Identity

Type
Neutral molecule
CAS
78521-39-8
EC
278-934-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 6-[[(4-methylphenyl)sulphonyl]amino]hexanoic Acid

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GLKZGJGPYOFPKV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H19NO4S/c1-11-6-8-12(9-7-11)19(17,18)14-10-4-2-3-5-13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)
IUPAC name chemrof:IUPAC_name 6-[[(4-methylphenyl)sulphonyl]amino]hexanoic Acid
Molecular formula chemrof:molecular_formula C13H19NO4S
Molecular mass chemrof:molecular_mass 285.365
Monoisotopic mass chemrof:monoisotopic_mass 285.103479
SMILES string chemrof:smiles_string Cc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1

Known URLs

8

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=78521-39-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.071.737 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2074374 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=38047 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/MSG7DH58W4 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J319.779D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/95822 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q23636740 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c3aa73bb-b213-494a-96ee-ac200817f23c Environmental → Air → Aircraft cruise height EF 3.1 kg 4
bb311944-013d-4a6f-a456-cfaafd8d4c78 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
21de77ff-3c58-4e00-8125-6da5eedbbfa7 Environmental → Air → Indoor EF 3.1 kg 4
585aa150-2d7f-42d6-8490-e7b5b0f5c607 Environmental → Air → Long-term EF 3.1 kg 0
15c86803-9f4d-4814-8bf1-88c3ea46c353 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
dbb2353e-cd56-45ac-bd39-83a22103dcc4 Environmental → Air → Unknown EF 3.1 kg 4
8cd84f76-0a82-42ed-b203-e8b4a150735f Environmental → Ground → Agricultural EF 3.1 kg 4
7a2c1e78-fc39-4aeb-941e-cf80209667af Environmental → Ground → Non-agricultural EF 3.1 kg 4
5f312d46-fae6-454d-95e6-2bdd8c1b8a36 Environmental → Ground → Unknown EF 3.1 kg 4
7555a51d-ddb8-4a78-aa87-40c3252e2b49 Environmental → Water → Long-term EF 3.1 kg 0
a13014c6-929e-492d-b453-d5c8100fe5e3 Environmental → Water → Ocean EF 3.1 kg 4
d3e040e4-227f-4e66-a986-9f5162d828d0 Environmental → Water → Surface water EF 3.1 kg 4
76dcec56-db61-4812-a3be-9c24501c6fc0 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-942c8feeb18aacd2",
  "prefLabel": [
    {
      "@value": "6-[[(4-methylphenyl)sulphonyl]amino]hexanoic 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": "6-[(4-Methylbenzenesulfonyl)amino]caproic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78521-39-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78521-39-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6-[[(4-Methylphenyl)sulfonyl]amino]hexanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78521-39-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78521-39-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78521-39-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78521-39-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexanoic acid, 6-p-toluenesulfonamido-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78521-39-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78521-39-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H19NO4S"
      ],
      "attested_by": {
        "C13H19NO4S": [
          "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:95822"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "GLKZGJGPYOFPKV-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "GLKZGJGPYOFPKV-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:95822"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Cc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "6-[[(4-methylphenyl)sulphonyl]amino]hexanoic Acid"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1"
          ]
        }
      ],
      "attested_by": {
        "Cc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C13H19NO4S/c1-11-6-8-12(9-7-11)19(17,18)14-10-4-2-3-5-13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "6-[[(4-methylphenyl)sulphonyl]amino]hexanoic Acid"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C13H19NO4S/c1-11-6-8-12(9-7-11)19(17,18)14-10-4-2-3-5-13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "6-[[(4-methylphenyl)sulphonyl]amino]hexanoic Acid"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "6-[[(4-methylphenyl)sulphonyl]amino]hexanoic Acid"
        ]
      },
      "attested_by": {
        "6-[[(4-methylphenyl)sulphonyl]amino]hexanoic Acid": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        285.365
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=CC=C(C=C1)S(=O)(=O)NCCCCCC(=O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1"
          ]
        }
      ],
      "attested_by": {
        "285.365": [
          "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": [
        285.103479
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=CC=C(C=C1)S(=O)(=O)NCCCCCC(=O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1"
          ]
        }
      ],
      "attested_by": {
        "285.103479": [
          "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=J319.779D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95822;CAS:78521-39-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78521-39-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.071.737",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95822;CAS:78521-39-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78521-39-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=78521-39-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95822;CAS:78521-39-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78521-39-8]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID2074374",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95822;CAS:78521-39-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78521-39-8]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=38047",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95822;CAS:78521-39-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78521-39-8]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/MSG7DH58W4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95822;CAS:78521-39-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78521-39-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/95822",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95822;CAS:78521-39-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[78521-39-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q23636740",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95822;CAS:78521-39-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78521-39-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "15c86803-9f4d-4814-8bf1-88c3ea46c353",
    "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": [
        "78521-39-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=78521-39-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=78521-39-8"
        }
      ],
      "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": [
        "278-934-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=278-934-5"
      ],
      "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/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.