Consensus flow list

Identity

Type
Neutral molecule
CAS
1128026-41-4
EC
700-372-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3,3-dimethoxy-8,8,9,9-/ntetramethyl-2-oxa-7-thia-3,8-disiladecane

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JRTQYRFVLFONQQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H30SSi2/c1-12(2,3)15(7,8)13-10-9-11-14(4,5)6/h9-11H2,1-8H3
IUPAC name chemrof:IUPAC_name Silane, [3-[[(1,1-dimethylethyl)dimethylsilyl]thio]propyl]trimethyl-
Molecular formula chemrof:molecular_formula C12H30SSi2
Molecular mass chemrof:molecular_mass 262.611, 310.608
Monoisotopic mass chemrof:monoisotopic_mass 262.160675, 310.145419
SMILES string chemrof:smiles_string CC(C)(C)[Si](C)(C)SCCC[Si](C)(C)C

Known URLs

5

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=1128026-41-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.107.107 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID801009958 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/89888895 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q83006146 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1ef84f30-60d0-4c80-b727-e3781cfc3f52 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
f3df9b41-1191-499f-9aa2-d5303c87ada9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
709a6eb5-7a85-4165-8547-869165b49f32 Environmental → Air → Indoor EF 3.1 kg 2
8d260825-5c08-4378-b091-caa64b5b22d6 Environmental → Air → Long-term EF 3.1 kg 0
19bfe293-8610-4e56-a221-a54aea7eaed5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
d1a3e926-4266-4648-9243-48e0253f5edf Environmental → Air → Unknown EF 3.1 kg 2
152f2644-26e0-4dcb-98f2-1fda7fb8ad25 Environmental → Ground → Agricultural EF 3.1 kg 2
f15dd473-1628-4419-86ec-3a5145615d78 Environmental → Ground → Non-agricultural EF 3.1 kg 2
11ad1e9a-8066-4951-9a88-a3ce0cebb2fd Environmental → Ground → Unknown EF 3.1 kg 2
c3ae1b4d-fa0d-4ac1-be6c-4d9d15fc8bb5 Environmental → Water → Long-term EF 3.1 kg 0
dbf99a2b-5588-4aa0-b401-14af9e379e0c Environmental → Water → Ocean EF 3.1 kg 2
39e70c8f-70dc-4833-b138-a524bf3e7975 Environmental → Water → Surface water EF 3.1 kg 2
73c5dd1b-d974-43e5-a016-0cb5fd046ac1 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-c7ffc5305edff94b",
  "prefLabel": [
    {
      "@value": "3,3-dimethoxy-8,8,9,9-/ntetramethyl-2-oxa-7-thia-3,8-disiladecane",
      "@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": "[3-[[(1,1-Dimethylethyl)dimethylsilyl]thio]propyl]trimethylsilane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1128026-41-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1128026-41-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Silane, [3-[[(1,1-dimethylethyl)dimethylsilyl]thio]propyl]trimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1128026-41-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1128026-41-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H30SSi2"
      ],
      "attested_by": {
        "C12H30SSi2": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:89888895"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)[Si](C)(C)SCCC[Si](C)(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "JRTQYRFVLFONQQ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "JRTQYRFVLFONQQ-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:89888895"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)[Si](C)(C)SCCC[Si](C)(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)(C)[Si](C)(C)SCCC[Si](C)(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Silane, [3-[[(1,1-dimethylethyl)dimethylsilyl]thio]propyl]trimethyl-"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)[Si](C)(C)SCCC[Si](C)(C)C"
          ]
        }
      ],
      "attested_by": {
        "CC(C)(C)[Si](C)(C)SCCC[Si](C)(C)C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C12H30SSi2/c1-12(2,3)15(7,8)13-10-9-11-14(4,5)6/h9-11H2,1-8H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Silane, [3-[[(1,1-dimethylethyl)dimethylsilyl]thio]propyl]trimethyl-"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)[Si](C)(C)SCCC[Si](C)(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C12H30SSi2/c1-12(2,3)15(7,8)13-10-9-11-14(4,5)6/h9-11H2,1-8H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Silane, [3-[[(1,1-dimethylethyl)dimethylsilyl]thio]propyl]trimethyl-"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Silane, [3-[[(1,1-dimethylethyl)dimethylsilyl]thio]propyl]trimethyl-"
        ]
      },
      "attested_by": {
        "Silane, [3-[[(1,1-dimethylethyl)dimethylsilyl]thio]propyl]trimethyl-": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        262.611,
        310.608
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)[Si](C)(C)SCCC[Si](OC)(OC)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)[Si](C)(C)SCCC[Si](C)(C)C"
          ]
        }
      ],
      "attested_by": {
        "310.608": [
          "rdkit_pre_consensus"
        ],
        "262.611": [
          "rdkit_post_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": [
        262.160675,
        310.145419
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)[Si](C)(C)SCCC[Si](OC)(OC)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)[Si](C)(C)SCCC[Si](C)(C)C"
          ]
        }
      ],
      "attested_by": {
        "310.145419": [
          "rdkit_pre_consensus"
        ],
        "262.160675": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.107.107",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89888895;CAS:1128026-41-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1128026-41-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1128026-41-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1128026-41-4"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID801009958",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89888895;CAS:1128026-41-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1128026-41-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/89888895",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89888895;CAS:1128026-41-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[1128026-41-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q83006146",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89888895;CAS:1128026-41-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1128026-41-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "11ad1e9a-8066-4951-9a88-a3ce0cebb2fd",
    "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": [
        "1128026-41-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1128026-41-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1128026-41-4"
        }
      ],
      "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": [
        "700-372-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=700-372-0"
      ],
      "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.