Consensus flow list

2,2-dioctyl-1,3,2-oxathiastannolan-5-one

fo-6de532b64ed7cd75

Identity

Type
NeutralMolecule
CAS
15535-79-2
EC
239-581-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2,2-dioctyl-1,3,2-oxathiastannolan-5-one

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KEUUHXDTZRYITO-UHFFFAOYSA-L
InChI2D string chemrof:inchi2d_string InChI=1S/2C8H17.C2H4O2S.Sn/c2*1-3-5-7-8-6-4-2;3-2(4)1-5;/h2*1,3-8H2,2H3;5H,1H2,(H,3,4);/q;;;+2/p-2
IUPAC name chemrof:IUPAC_name 2,2-dioctyl-1,3,2-oxathiastannolan-5-one, 2,2-dioctyl-1-oxa-3-thia-2-stannacyclopentan-5-one
Molecular formula chemrof:molecular_formula C18H36O2SSn
Molecular mass chemrof:molecular_mass 435.262
Monoisotopic mass chemrof:monoisotopic_mass 436.145796
SMILES string chemrof:smiles_string CCCCCCCC[Sn]1(OC(=O)CS1)CCCCCCCC, CCCCCCC[CH2].CCCCCCC[CH2].C(C(=O)[O-])[S-].[Sn+2]

Known URLs

8

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=15535-79-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.035.968 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7065910 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=65517 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.626H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/102059961 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16682773 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81992500 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
7a13d869-93b5-42e7-806b-8d1548ee97a7 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
e4130afb-c8ce-424e-8ce2-ea84548b5a0c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
e7f21d15-3f9f-4f35-a002-4c6b8bdd9144 Environmental → Air → Indoor EF 3.1 kg 4
8cbd8fcc-460f-4661-b609-347ada4c00fd Environmental → Air → Long-term EF 3.1 kg 0
09b1cf23-874f-468b-b253-059fbadb8bb2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
3fd1e5de-b008-40b5-99f0-0572319ed846 Environmental → Air → Unknown EF 3.1 kg 4
dba5cb98-6224-4344-9c54-ddd8b5db8f6a Environmental → Ground → Agricultural EF 3.1 kg 4
af2fa23a-6c97-4b17-b21b-a281c370a62d Environmental → Ground → Non-agricultural EF 3.1 kg 4
486afbb4-ca38-48ac-88ba-a2e3fac520a1 Environmental → Ground → Unknown EF 3.1 kg 4
67d8daac-f80a-4082-b89c-9d8286450db7 Environmental → Water → Long-term EF 3.1 kg 0
48f85791-83f5-4d55-938e-a996667e1049 Environmental → Water → Ocean EF 3.1 kg 4
0e1bd255-77bb-40df-8c55-b97910a19fcc Environmental → Water → Surface water EF 3.1 kg 4
9c1c905d-42d1-4362-837e-61b65c6279cb Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-6de532b64ed7cd75",
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      "@language": "en",
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  ],
  "altLabel": [
    {
      "@value": "1,3,2-Oxathiastannolan-5-one, 2,2-dioctyl-",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "Dioctyltin mercaptoacetate",
      "@language": "en",
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    },
    {
      "@value": "Dioctyltin S,O-mercaptoacetate",
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    },
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