Consensus flow list

Identity

Type
Neutral molecule
CAS
883794-93-2
EC
477-700-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Bis(2,8,9-trioxa-5-aza-1-silabicyclo(3.3.3)undecane-1-propane-)disulfide

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JPSITVNBUQSBEV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H36N2O6S2Si2/c1(17-29-21-9-3-19(4-10-22-29)5-11-23-29)15-27-28-16-2-18-30-24-12-6-20(7-13-25-30)8-14-26-30/h1-18H2
IUPAC name chemrof:IUPAC_name 1,1′-(Dithiodi-3,1-propanediyl)bis[2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane]
Molecular formula chemrof:molecular_formula C18H36N2O6S2Si2
Molecular mass chemrof:molecular_mass 496.8
Monoisotopic mass chemrof:monoisotopic_mass 496.155332
SMILES string chemrof:smiles_string C(CSSCCC[Si]12OCCN(CCO1)CCO2)C[Si]12OCCN(CCO1)CCO2

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=883794-93-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.105.164 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.118.130 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20893835 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/4276941 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81987780 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
76663788-2007-4c53-91fa-679dba658ccc Environmental → Air → Aircraft cruise height EF 3.1 kg 4
23edc846-8db4-4943-8268-75c8bd5f148e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
bb045715-8ab0-4dc9-834a-db2c0a21b0e2 Environmental → Air → Indoor EF 3.1 kg 4
29474cb0-feed-4595-ba3d-2b9ed255efcd Environmental → Air → Long-term EF 3.1 kg 0
df326304-69de-4757-9eaa-6a8043daa0f4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
627bd751-00d2-4c2b-bb59-6fad5414b516 Environmental → Air → Unknown EF 3.1 kg 4
73a89454-d4ef-4c27-ba58-be443b0fa694 Environmental → Ground → Agricultural EF 3.1 kg 4
b42fa99a-c035-4e30-983d-caf67b955666 Environmental → Ground → Non-agricultural EF 3.1 kg 4
d9dd8c3a-d968-4769-b9ec-5e353f219614 Environmental → Ground → Unknown EF 3.1 kg 4
3185259f-b1bc-4cc2-a756-572bf27b01dd Environmental → Water → Long-term EF 3.1 kg 0
0d153a54-ea0d-4440-8b9b-befd0f1de2c2 Environmental → Water → Ocean EF 3.1 kg 4
528d9fd1-63a7-4a23-9d4a-1dc1d86b7e17 Environmental → Water → Surface water EF 3.1 kg 4
d09ae613-a817-40a0-a0da-f5b2517cbd83 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-69d3b158391b4098",
  "prefLabel": [
    {
      "@value": "Bis(2,8,9-trioxa-5-aza-1-silabicyclo(3.3.3)undecane-1-propane-)disulfide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,1′-(Dithiodi-3,1-propanediyl)bis[2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=883794-93-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,8,9-Trioxa-5-aza-1-silabicyclo[3.3.3]undecane, 1,1′-(dithiodi-3,1-propanediyl)bis-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C18H36N2O6S2Si2"
      ],
      "attested_by": {
        "C18H36N2O6S2Si2": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
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          ]
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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        "JPSITVNBUQSBEV-UHFFFAOYSA-N"
      ],
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    },
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        },
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      "rdfs:label": "InChI",
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      ],
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          ]
        },
        {
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      ],
      "attested_by": {
        "InChI=1S/C18H36N2O6S2Si2/c1(17-29-21-9-3-19(4-10-22-29)5-11-23-29)15-27-28-16-2-18-30-24-12-6-20(7-13-25-30)8-14-26-30/h1-18H2": [
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      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,1′-(Dithiodi-3,1-propanediyl)bis[2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane]"
      ],
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      },
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      "provenance": [
        {
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          "prov:hadPrimarySource": [
            "C1CO[Si]2(OCCN1CCO2)CCCSSCCC[Si]34OCCN(CCO3)CCO4"
          ]
        },
        {
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            "C(CSSCCC[Si]12OCCN(CCO1)CCO2)C[Si]12OCCN(CCO1)CCO2"
          ]
        }
      ],
      "attested_by": {
        "496.8": [
          "rdkit_post_consensus",
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        ]
      },
      "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": [
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      ],
      "provenance": [
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      "attested_by": {
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  },
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  "created_from": {
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    "seed_uuid": "0d153a54-ea0d-4440-8b9b-befd0f1de2c2",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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}

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