Brightway Flows 1.0
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Isothioate

fo-42f5ff5aed049545

Identity

Type
Neutral molecule
CAS
36614-38-7
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Isothioate

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SPCNPOWOBZQWJK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H17O2PS3/c1-7(2)12-5-6-13-10(11,8-3)9-4/h7H,5-6H2,1-4H3
IUPAC name chemrof:IUPAC_name O,O-Dimethyl S-[2-(isopropylthio)ethyl] phosphorodithioate
Molecular formula chemrof:molecular_formula C7H17O2PS3
Molecular mass chemrof:molecular_mass 260.386
Monoisotopic mass chemrof:monoisotopic_mass 260.012829
SMILES string chemrof:smiles_string COP(=S)(OC)SCCSC(C)C

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=36614-38-7 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9058070 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/H1Z853CI1S enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.812A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/37490 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27279525 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
fdf869b8-3759-4077-8d38-8ae4ee63836d Environmental → Air → Aircraft cruise height EF 3.1 kg 2
56a7603c-e2b8-4f4a-a1f1-c0c3e1808d19 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
03e4e4b2-862a-4d3c-a3a1-28a733009f9b Environmental → Air → Indoor EF 3.1 kg 2
3191873c-df0b-44ce-a75e-cfd0596c8bec Environmental → Air → Long-term EF 3.1 kg 0
e278166e-56cb-48af-b3ac-8a6f369262da Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b42b756d-bee0-4301-87b6-eb8bbca02711 Environmental → Air → Unknown EF 3.1 kg 2
2d1c71fc-d305-47f9-ae48-dacbc61ab4fa Environmental → Ground → Agricultural EF 3.1 kg 2
923643c0-7bd5-4fe3-a313-5e24a6ed76ed Environmental → Ground → Non-agricultural EF 3.1 kg 2
d44fb6c05b4e4fa5cc2c080bcdb4012109a42440 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
76348121-355e-48a3-9e7c-12245436f41a Environmental → Ground → Unknown EF 3.1 kg 2
af5ebb5c-cf3f-4d7c-90c8-1d7bda44733e Environmental → Water → Long-term EF 3.1 kg 0
e7bd8ce5-a800-45b8-905e-dc1ad8cce45c Environmental → Water → Ocean EF 3.1 kg 2
60e75c0a-1341-4307-972a-0bb0a2af7069 Environmental → Water → Surface water EF 3.1 kg 2
da94ca2a-3624-4537-89e5-f3368c048778 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-42f5ff5aed049545",
  "prefLabel": [
    {
      "@value": "Isothioate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Hosalon",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hosdon",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "O,O-Dimethyl S-[2-(isopropylthio)ethyl] phosphorodithioate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=36614-38-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphorodithioic acid, O,O-dimethyl S-[2-[(1-methylethyl)thio]ethyl] ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "S-(2-Isopropylthioethyl) O,O-dimethyl phosphorodithioate",
      "@language": "en",
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  ],
  "properties": {
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        "C7H17O2PS3"
      ],
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      "rdfs:label": "InChIKey",
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    },
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      "rdfs:label": "InChI",
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    },
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      "rdfs:label": "IUPAC name",
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      "attested_by": {
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    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      ],
      "attested_by": {
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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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    }
  },
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  "created_from": {
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    "seed_uuid": "03e4e4b2-862a-4d3c-a3a1-28a733009f9b",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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