Consensus flow list

Identity

Type
NeutralMolecule
CAS
406679-89-8
EC
453-230-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for (isocyanatomethyl)(dimethoxy)methylsilane

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HENJUOQEQGBPSV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H11NO3Si/c1-8-10(3,9-2)5-6-4-7/h5H2,1-3H3
IUPAC name chemrof:IUPAC_name isocyanatomethyl-dimethoxy-methyl-silane, isocyanatomethyl-dimethoxy-methylsilane
Molecular formula chemrof:molecular_formula C5H11NO3Si
Molecular mass chemrof:molecular_mass 161.233
Monoisotopic mass chemrof:monoisotopic_mass 161.05082
SMILES string chemrof:smiles_string CO[Si](C)(CN=C=O)OC

Known URLs

6

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=406679-89-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.104.369 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.203.680 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70961053 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/17959832 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72468072 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9221becc-e9d2-46ec-8dde-88afb9f633da Environmental → Air → Aircraft cruise height EF 3.1 kg 2
01b08cd7-8c85-421b-b2df-37203ddd00f3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
48ec94d9-437b-4a8e-8b3e-dac298d6e8c2 Environmental → Air → Indoor EF 3.1 kg 2
abfbfab9-eb11-4a12-af58-01c78f54c612 Environmental → Air → Long-term EF 3.1 kg 0
e6f689bd-c768-4bc6-b492-c539de5dea37 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b1d5b23f-7603-4aab-892e-2dd8e91ab042 Environmental → Air → Unknown EF 3.1 kg 2
f66f8116-3060-4d81-a942-ef756eceb7d3 Environmental → Ground → Agricultural EF 3.1 kg 2
4517c137-adee-40e0-b0e7-4751fe4d4afb Environmental → Ground → Non-agricultural EF 3.1 kg 2
623bf5f7-bf63-473a-ab3e-009a1bff71d9 Environmental → Ground → Unknown EF 3.1 kg 2
78cae5f5-db02-494f-a151-09718f153531 Environmental → Water → Long-term EF 3.1 kg 0
58274b6d-8b68-4c9c-a76c-d609b9069dd2 Environmental → Water → Ocean EF 3.1 kg 2
50b4fafa-ee08-47d8-b9ac-bd4688ec78fb Environmental → Water → Surface water EF 3.1 kg 2
af53e0c4-b60c-45b0-b597-1a8458c470af Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-fc714a3de2d98ee1",
  "prefLabel": [
    {
      "@value": "(isocyanatomethyl)(dimethoxy)methylsilane",
      "@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": "(1-Isocyanatomethyl)methyldimethoxysilane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:406679-89-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=406679-89-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(Isocyanatomethyl)dimethoxymethylsilane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:406679-89-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=406679-89-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dimethoxy(isocyanatomethyl)methylsilane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:406679-89-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=406679-89-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Geniosil XL 42",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:406679-89-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=406679-89-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isocyanatomethylmethyldimethoxysilane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:406679-89-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=406679-89-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Silane, (isocyanatomethyl)dimethoxymethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:406679-89-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=406679-89-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C5H11NO3Si"
      ],
      "attested_by": {
        "C5H11NO3Si": [
          "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:17959832"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CO[Si](C)(CN=C=O)OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "HENJUOQEQGBPSV-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "HENJUOQEQGBPSV-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:17959832"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CO[Si](C)(CN=C=O)OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CO[Si](C)(CN=C=O)OC"
      ],
      "attested_by": {
        "CO[Si](C)(CN=C=O)OC": [
          "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:17959832"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CO[Si](C)(CN=C=O)OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C5H11NO3Si/c1-8-10(3,9-2)5-6-4-7/h5H2,1-3H3"
      ],
      "attested_by": {
        "InChI=1S/C5H11NO3Si/c1-8-10(3,9-2)5-6-4-7/h5H2,1-3H3": [
          "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:17959832"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CO[Si](C)(CN=C=O)OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "isocyanatomethyl-dimethoxy-methyl-silane",
        "isocyanatomethyl-dimethoxy-methylsilane"
      ],
      "attested_by": {
        "isocyanatomethyl-dimethoxy-methyl-silane": [
          "enrich_references.pubchem_semantic"
        ],
        "isocyanatomethyl-dimethoxy-methylsilane": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17959832"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        161.233
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CO[Si](C)(CN=C=O)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CO[Si](C)(CN=C=O)OC"
          ]
        }
      ],
      "attested_by": {
        "161.233": [
          "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": [
        161.05082
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CO[Si](C)(CN=C=O)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CO[Si](C)(CN=C=O)OC"
          ]
        }
      ],
      "attested_by": {
        "161.05082": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.104.369",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17959832;CAS:406679-89-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[406679-89-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.203.680",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17959832;CAS:406679-89-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[406679-89-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=406679-89-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17959832;CAS:406679-89-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[406679-89-8]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID70961053",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17959832;CAS:406679-89-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[406679-89-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/17959832",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17959832;CAS:406679-89-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[406679-89-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72468072",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17959832;CAS:406679-89-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[406679-89-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "01b08cd7-8c85-421b-b2df-37203ddd00f3",
    "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": [
        "406679-89-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=406679-89-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=406679-89-8"
        }
      ],
      "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": [
        "453-230-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=453-230-2"
      ],
      "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.