Brightway Flows 1.0
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Isoproturon

fo-9db404871a6d31bf

Identity

Type
Neutral molecule
CAS
34123-59-6
EC
251-835-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Isoproturon

What it is used for

4

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
agrochemical CHEBI:33286 An agrochemical is a substance that is used in agriculture or horticulture. ChEBI
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. ChEBI
herbicide CHEBI:24527 A substance used to destroy plant pests. ChEBI
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI

Alternative labels

34

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string PUIYMUZLKQOUOZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
IUPAC name chemrof:IUPAC_name 1,1-dimethyl-3-(p-isopropylphenyl)-urea
Molecular formula chemrof:molecular_formula C12H18N2O
Molecular mass chemrof:molecular_mass 206.289
Monoisotopic mass chemrof:monoisotopic_mass 206.14191, 206.141913
SMILES string chemrof:smiles_string CC(C)c1ccc(NC(=O)N(C)C)cc1

Known URLs

31

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=34123-59-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6049 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.047.108 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1042077 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2251591 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/66066K098P enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0253682 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J60.490I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C11005 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C11005 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=67722 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-23253 enrich_references.chebi_xrefs
pesticides pesticides:isoproturon enrich_references.chebi_xrefs
pmc pmc:PMC5010538 enrich_references.chebi_xrefs
ppdb ppdb:409 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/36679 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/22231370 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23131497 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24059976 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24873700 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24974118 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25128892 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25464323 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26366929 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27317932 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27499219 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27737542 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27817898 enrich_references.chebi_xrefs
reaxys reaxys:2214033 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q2184565 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Isoproturon enrich_references.pubchem_identifier_url

Elementary flows

16
Flow Context Source Unit CFs
3e4d296d-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
fe0acd60-3ddc-11dd-a3d9-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
f0a6247b-9d36-41a1-8984-e34e99520820 Environmental → Air → Indoor EF 3.1 kg 4
fe0acd60-3ddc-11dd-a3d8-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-95bb-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
fe0acd60-3ddc-11dd-a3d7-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
fe0acd60-3ddc-11dd-a3d5-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
08a91e70-3ddc-11dd-95bf-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
db4a269c82388eba8cc4a99ed43594f8cc1f667e Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
fe0acd60-3ddc-11dd-a3d6-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
08a91e70-3ddc-11dd-95bd-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-95c0-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
e8d171cebf95887271af9cf5aaca327f8c5cb39b Environmental → Water → River agribalyse algorithm addition kg 0
08a91e70-3ddc-11dd-95bc-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
6aded44de28ab2c2e3cbeff0ff1369e5e1b388d3 Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
08a91e70-3ddc-11dd-95be-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-9db404871a6d31bf",
  "prefLabel": [
    {
      "@value": "Isoproturon",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,1-dimethyl-3-(p-isopropylphenyl)-urea",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,1-dimethyl-3-[4-(propan-2-yl)phenyl]urea",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-(4-Isopropylphenyl)-3,3-dimethylurea",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-(4-Isopropylphenyl)-1,1-dimethylurea",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-p-cumenyl-1,1-dimethylurea",
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      }
    },
    {
      "@value": "Alon (pesticide)",
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    {
      "@value": "Arelon Dyspersyjny",
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    },
    {
      "@value": "Arelon R",
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    },
    {
      "@value": "Arelon Top 500SC",
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    },
    {
      "@value": "Graminon",
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    },
    {
      "@value": "Harpun",
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    },
    {
      "@value": "Hora-Flo",
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        ],
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      }
    },
    {
      "@value": "IP-Flo",
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    },
    {
      "@value": "IPU Stefes",
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        ],
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      }
    },
    {
      "@value": "Ipuron",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Iralon",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isoflo (herbicide)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
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          "CAS:34123-59-6",
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          "https://commonchemistry.cas.org/detail?cas_rn=34123-59-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isogard",
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      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Izoturon",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N,N-Dimethyl-N′-(4-isopropylphenyl)urea",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N,N-Dimethyl-N′-[4-(1-methylethyl)phenyl]urea",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-(4-Isopropylphenyl)-N′,N′-dimethylurea",
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      "provenance": {
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      }
    },
    {
      "@value": "N-4-isopropylphenyl-N,N-dimethylurea",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Nocilon",
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      }
    },
    {
      "@value": "N′-(4-Isopropylphenyl)-N,N-dimethylurea",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N′-(p-Cumenyl)-N,N-dimethylurea",
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      "@lang": "en",
      "provenance": {
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    },
    {
      "@value": "N′-(p-Isopropylphenyl)-N,N-dimethylurea",
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        ],
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      }
    },
    {
      "@value": "Protugan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
    {
      "@value": "Stefes IPU",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tolkan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "Tolkan Flo",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Urea, 3-p-cumenyl-1,1-dimethyl-",
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        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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      "@value": [
        "34123-59-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=34123-59-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=34123-59-6"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
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        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "251-835-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=251-835-4"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A member of the class of phenylureas that is 1,1-dimethylurea substituted by a p-cumenyl group at position 3. A selective, systemic herbicide used to control annual grasses and broadleaf weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_6049"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ],
  "http://purl.obolibrary.org/obo/RO_0000087": [
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_33286",
      "rdfs:label": "agrochemical",
      "http://www.w3.org/2004/02/skos/core#definition": "An agrochemical is a substance that is used in agriculture or horticulture.",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_roles",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    },
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_78298",
      "rdfs:label": "environmental contaminant",
      "http://www.w3.org/2004/02/skos/core#definition": "Any minor or unwanted substance introduced into the environment that can have undesired effects.",
      "provenance": {
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        "prov:hadPrimarySource": [
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      }
    },
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_24527",
      "rdfs:label": "herbicide",
      "http://www.w3.org/2004/02/skos/core#definition": "A substance used to destroy plant pests.",
      "provenance": {
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          "ChEBI"
        ],
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      }
    },
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_25944",
      "rdfs:label": "pesticide",
      "http://www.w3.org/2004/02/skos/core#definition": "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_roles",
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        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    }
  ]
}

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