Consensus flow list

Identity

Type
NeutralMolecule
CAS
1646-87-3
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Aldicarb Sulfoxide

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BXPMAGSOWXBZHS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)
IUPAC name chemrof:IUPAC_name 2-Methyl-2-(methylsulfinyl)propionaldehyde O-(methylcarbamoyl)oxime
Molecular formula chemrof:molecular_formula C7H14N2O3S
Molecular mass chemrof:molecular_mass 206.267
Monoisotopic mass chemrof:monoisotopic_mass 206.072513
SMILES string chemrof:smiles_string CNC(=O)ON=CC(C)(C)S(C)=O

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=1646-87-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.151.305 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1033161 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0248125 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/15437 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
ebe18920-3907-4e63-830d-406a4be85d63 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
8a6df7ab-9376-4011-a736-0de9d76d1229 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8969535c-b2fb-43fe-b520-ff83494b8864 Environmental → Air → Indoor EF 3.1 kg 2
86d2b71f-8920-442f-ad66-7cf3e568fa25 Environmental → Air → Long-term EF 3.1 kg 0
6ab9a355-53e7-41da-8797-a57e2dbf41bc Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
9a797ab0-0b85-4f88-aa93-ec648ec6798a Environmental → Air → Unknown EF 3.1 kg 2
2be412d5-9cee-45f9-9c1a-136c089b1f29 Environmental → Ground → Agricultural EF 3.1 kg 2
64015d89-6fe2-4860-813d-fe7395b8d850 Environmental → Ground → Non-agricultural EF 3.1 kg 2
001370e5-8fce-45a0-9aec-1494bd2e6d08 Environmental → Ground → Unknown EF 3.1 kg 2
a8114e29-5069-4935-9778-a5a65091d0aa Environmental → Water → Long-term EF 3.1 kg 0
76532d3b-6c6a-4f30-8f22-66d47cf26b50 Environmental → Water → Ocean EF 3.1 kg 2
5769592b-2498-46e9-a86e-b37bc439b339 Environmental → Water → Surface water EF 3.1 kg 2
a0f4933c-0351-4b2f-b2f1-29fcb6f05a09 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-80fb25d5acc7b771",
  "prefLabel": [
    {
      "@value": "Aldicarb Sulfoxide",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Methyl-2-(methylsulfinyl)propionaldehyde O-(methylcarbamoyl)oxime",
      "@language": "en",
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          "https://commonchemistry.cas.org/detail?cas_rn=1646-87-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propanal, 2-methyl-2-(methylsulfinyl)-, O-[(methylamino)carbonyl]oxime",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propionaldehyde, 2-methyl-2-(methylsulfinyl)-, O-(methylcarbamoyl)oxime",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "Temik sulfoxide",
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  "properties": {
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    "https://w3id.org/chemrof/IUPAC_name": {
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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": {
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    "seed_source": "EF 3.1",
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  "@type": [
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  ]
}

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