Brightway Flows 1.0
GitHub

Iodosulfuron

fo-f2aad546c4251c15

Identity

Type
Neutral molecule
CAS
185119-76-0
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
15 across every transformer

Structure

Structure diagram for Iodosulfuron

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MBFHUWCOCCICOK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H12IN5O6S/c1-6-15-11(18-13(16-6)25-2)17-12(22)19-26(23,24)9-5-7(14)3-4-8(9)10(20)21/h3-5H,1-2H3,(H,20,21)(H2,15,16,17,18,19,22)
IUPAC name chemrof:IUPAC_name 4-iodanyl-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid, 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid, 4-iodo-2-[(4-methoxy-6-methyl-s-triazin-2-yl)carbamoylsulfamoyl]benzoic acid, 4-iodo-2-[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]-oxomethyl]sulfamoyl]benzoic acid
Molecular formula chemrof:molecular_formula C13H12IN5O6S
Molecular mass chemrof:molecular_mass 493.239
Monoisotopic mass chemrof:monoisotopic_mass 492.955302
SMILES string chemrof:smiles_string CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)I)C(=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=185119-76-0 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1043968 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2270941 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/SQJ52ZS2AB enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.245.613J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11496886 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q22808276 enrich_references.pubchem_identifier_url

Elementary flows

8
Flow Context Source Unit CFs
16284a5b380a6cbf9b99e3014bf318462c3c2dab Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) ecoinvent algorithm addition kg 0
2268ac67e9d64c760f53ebf85509771e221fba09 Environmental → Air → Unknown ecoinvent algorithm addition kg 0
a295aaa1-1909-4394-82ef-7509338f4bbd Environmental → Ground → Agricultural EF 3.1 kg 0
8fac8538840f74d7707f6b7f57c7a8d3269278d9 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
9880f630c203efaa28a74b994017863b58a56adb Environmental → Ground → Unknown ecoinvent algorithm addition kg 0
2e3a71ab6a1005aceae571daeb32a06f9963fda5 Environmental → Water → River agribalyse algorithm addition kg 0
c39c958e79e4d7dcb490c219bc796b236d55ff62 Environmental → Water → Surface water ecoinvent algorithm addition kg 0
9442e49c9790daa44d0e992f54a688cb1f60e94d Environmental → Water → Unknown ecoinvent algorithm addition kg 0

History

Everything that changed this substance (15 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-f2aad546c4251c15",
  "prefLabel": [
    {
      "@value": "Iodosulfuron",
      "@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": [],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H12IN5O6S"
      ],
      "attested_by": {
        "C13H12IN5O6S": [
          "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:11496886"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "MBFHUWCOCCICOK-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "MBFHUWCOCCICOK-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:11496886"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)O"
      ],
      "attested_by": {
        "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:11496886"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C13H12IN5O6S/c1-6-15-11(18-13(16-6)25-2)17-12(22)19-26(23,24)9-5-7(14)3-4-8(9)10(20)21/h3-5H,1-2H3,(H,20,21)(H2,15,16,17,18,19,22)"
      ],
      "attested_by": {
        "InChI=1S/C13H12IN5O6S/c1-6-15-11(18-13(16-6)25-2)17-12(22)19-26(23,24)9-5-7(14)3-4-8(9)10(20)21/h3-5H,1-2H3,(H,20,21)(H2,15,16,17,18,19,22)": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:11496886"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "4-iodanyl-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid",
        "4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid",
        "4-iodo-2-[(4-methoxy-6-methyl-s-triazin-2-yl)carbamoylsulfamoyl]benzoic acid",
        "4-iodo-2-[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]-oxomethyl]sulfamoyl]benzoic acid"
      ],
      "attested_by": {
        "4-iodanyl-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid": [
          "enrich_references.pubchem_semantic"
        ],
        "4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid": [
          "enrich_references.pubchem_semantic"
        ],
        "4-iodo-2-[(4-methoxy-6-methyl-s-triazin-2-yl)carbamoylsulfamoyl]benzoic acid": [
          "enrich_references.pubchem_semantic"
        ],
        "4-iodo-2-[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]-oxomethyl]sulfamoyl]benzoic acid": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11496886"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        493.239
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)O"
          ]
        }
      ],
      "attested_by": {
        "493.239": [
          "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": [
        492.955302
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)O"
          ]
        }
      ],
      "attested_by": {
        "492.955302": [
          "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=J2.245.613J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11496886;CAS:185119-76-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[185119-76-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=185119-76-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "185119-76-0"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID1043968",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11496886;CAS:185119-76-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[185119-76-0]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/SQJ52ZS2AB",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11496886;CAS:185119-76-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[185119-76-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/11496886",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11496886;CAS:185119-76-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[185119-76-0]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2270941",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11496886;CAS:185119-76-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[185119-76-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q22808276",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11496886;CAS:185119-76-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[185119-76-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "a295aaa1-1909-4394-82ef-7509338f4bbd",
    "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": [
        "185119-76-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=185119-76-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=185119-76-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Something wrong here?

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

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close