Consensus flow list

Identity

Type
Neutral molecule
CAS
6104-30-9
EC
228-055-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
64 across every transformer

Structure

Structure diagram for N,N''-(isobutylidene)diurea

Alternative labels

13

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QFHMNFAUXJAINK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12)
IUPAC name chemrof:IUPAC_name N,N''-(isobutylidene)diurea, 1,1-Diureidoisobutane
Molecular formula chemrof:molecular_formula C6H14N4O2
Molecular mass chemrof:molecular_mass 174.204
Monoisotopic mass chemrof:monoisotopic_mass 174.111676
SMILES string chemrof:smiles_string CC(C)C(NC(N)=O)NC(N)=O

Known URLs

10

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=6104-30-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.025.505 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1279 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8027614 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/20K1225668 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0302266 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.082A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/22478 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q17082419 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Isobutylidenediurea enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d07c9682-e755-4220-8ce5-94acdd32d69f Environmental → Air → Aircraft cruise height EF 3.1 kg 4
67555aa9-25c6-40a3-83bb-c04f831c0ddd Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
d681e5ce-b86e-470a-bc52-966993549de3 Environmental → Air → Indoor EF 3.1 kg 4
85d53496-bbf0-4ebc-86fb-f5f05f335b61 Environmental → Air → Long-term EF 3.1 kg 0
c8b7fc00-c6f4-4793-a051-7a358dff8c49 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
56722e54-48c0-4e29-bb71-1baa5b95a4a2 Environmental → Air → Unknown EF 3.1 kg 4
d98d7605-75f2-4189-9dd7-377f3094cb95 Environmental → Ground → Agricultural EF 3.1 kg 4
9a6c509e-157d-43d9-ad47-e8db9ef1d63a Environmental → Ground → Non-agricultural EF 3.1 kg 4
5b2be959-7fff-4e20-905c-45ccc7496e9d Environmental → Ground → Unknown EF 3.1 kg 4
511459f1-3388-4bed-836a-a2d804950f2d Environmental → Water → Long-term EF 3.1 kg 0
b0a83d62-b5df-4636-a288-10a2a28cda7f Environmental → Water → Ocean EF 3.1 kg 4
a242e6fe-5c54-4e35-8720-66ff9117cf25 Environmental → Water → Surface water EF 3.1 kg 4
9b4c793a-1b55-4127-8ac4-85f4162cf342 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (64 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-6d2f9c280b011bb7",
  "prefLabel": [
    {
      "@value": "N,N''-(isobutylidene)diurea",
      "@language": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,1-Diureidoisobutane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,1′-Isobutylidenebisurea",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "[1-(Carbamoylamino)-2-methylpropyl]urea",
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        ],
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      }
    },
    {
      "@value": "Diureidoisobutane",
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    },
    {
      "@value": "IBDU",
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    },
    {
      "@value": "Isobutylenediurea",
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    },
    {
      "@value": "Isobutylidene diurea",
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    },
    {
      "@value": "Isobutylidenebisurea",
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    },
    {
      "@value": "Isobutylidenediurea",
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      "@value": "Isodur",
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      }
    },
    {
      "@value": "N,N′′-(2-Methylpropylidene)bis[urea]",
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    },
    {
      "@value": "Urea, 1,1′-isobutylidenedi-",
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  "properties": {
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      ],
      "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": [
        "6104-30-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=6104-30-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=6104-30-9"
        }
      ],
      "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": [
        "228-055-8"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=228-055-8"
      ],
      "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"
  ]
}

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