Consensus flow list

2-ethylhexyl 10-ethyl-4-({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)-4-octyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecan-1-oate

fo-f894c6745fb5d8a9

Identity

Type
NeutralMolecule
CAS
27107-89-7
EC
248-227-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for 2-ethylhexyl 10-ethyl-4-({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)-4-octyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecan-1-oate

Alternative labels

10

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VHKGIWUCVBAITR-UHFFFAOYSA-K
InChI2D string chemrof:inchi2d_string InChI=1S/3C10H20O2S.C8H17.Sn/c3*1-3-5-6-9(4-2)7-12-10(11)8-13;1-3-5-7-8-6-4-2;/h3*9,13H,3-8H2,1-2H3;1,3-8H2,2H3;/q;;;;+3/p-3
IUPAC name chemrof:IUPAC_name 2-[[bis[[2-(2-ethylhexoxy)-2-keto-ethyl]thio]-octyl-stannyl]thio]acetic acid 2-ethylhexyl ester, 2-[[bis[[2-(2-ethylhexoxy)-2-oxoethyl]thio]-octylstannyl]thio]acetic acid 2-ethylhexyl ester, 2-ethylhexyl 2-[bis[[2-(2-ethylhexoxy)-2-oxidanylidene-ethyl]sulfanyl]-octyl-stannyl]sulfanylethanoate, 2-ethylhexyl 2-[bis[[2-(2-ethylhexoxy)-2-oxo-ethyl]sulfanyl]-octyl-stannyl]sulfanylacetate, 2-ethylhexyl 2-[bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-octylstannyl]sulfanylacetate
Molecular formula chemrof:molecular_formula C38H74O6S3Sn
Molecular mass chemrof:molecular_mass 841.916
Monoisotopic mass chemrof:monoisotopic_mass 842.366948
SMILES string chemrof:smiles_string CCCCCCCC[Sn](SCC(=O)OCC(CC)CCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC

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=27107-89-7 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.043.828 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6029751 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/T279WAC0MF enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/93109 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81984029 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d6ee2fdb-3373-48c7-b8e1-2294aabd3cdc Environmental → Air → Aircraft cruise height EF 3.1 kg 4
164a46ae-8f06-4978-b7d7-e71bcac9d146 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
28a0e5c0-757c-442c-bffa-f8b0399f65c1 Environmental → Air → Indoor EF 3.1 kg 4
129dae06-bfa4-48fe-a4ab-bc04e32cdec4 Environmental → Air → Long-term EF 3.1 kg 0
e95dbfb6-ce82-40ef-b50a-857b16b348d2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
be15906b-238b-4818-98ce-4463003bde9e Environmental → Air → Unknown EF 3.1 kg 4
8105442d-18c5-4d9c-8313-2b96425570b1 Environmental → Ground → Agricultural EF 3.1 kg 4
d2d323df-befd-454a-8870-480cabce57b8 Environmental → Ground → Non-agricultural EF 3.1 kg 4
3b3f9cfe-a817-41b4-a058-02c885f2d77f Environmental → Ground → Unknown EF 3.1 kg 4
73f092d3-98ee-4088-817d-44bb2a67c1d5 Environmental → Water → Long-term EF 3.1 kg 0
85cfde03-e1db-42c6-a5a7-a335918af0ec Environmental → Water → Ocean EF 3.1 kg 4
0070a11d-507c-4803-bb51-b852f4a27ada Environmental → Water → Surface water EF 3.1 kg 4
40aa08fd-e8d2-47d9-8c9a-f36863a8d61c Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON 
{
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    {
      "@value": "2-ethylhexyl 10-ethyl-4-({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)-4-octyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecan-1-oate",
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  ],
  "altLabel": [
    {
      "@value": "8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4-[[2-[(2-ethylhexyl)oxy]-2-oxoethyl]thio]-4-octyl-7-oxo-, 2-ethylhexyl ester",
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      "@value": "Acetic acid, [(octylstannylidyne)trithio]tri-, tris(2-ethylhexyl) ester",
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    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "27107-89-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=27107-89-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=27107-89-7"
        }
      ],
      "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": [
        "248-227-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=248-227-6"
      ],
      "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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