Consensus flow list

Identity

Type
Neutral molecule
CAS
5221-49-8
EC
226-020-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Pyrimitate

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MLDVVJZNWASRQL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H20N3O3PS/c1-6-15-18(19,16-7-2)17-10-8-9(3)12-11(13-10)14(4)5/h8H,6-7H2,1-5H3
IUPAC name chemrof:IUPAC_name O,O-Diethyl O-(2-dimethylamino-4-methyl-6-pyrimidyl) phosphorothioate
Molecular formula chemrof:molecular_formula C11H20N3O3PS
Molecular mass chemrof:molecular_mass 305.34
Monoisotopic mass chemrof:monoisotopic_mass 305.096299
SMILES string chemrof:smiles_string CCOP(=S)(OCC)Oc1cc(C)nc(N(C)C)n1

Known URLs

10

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=5221-49-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.023.655 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3058117 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB20155 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2106985 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6U704SC0N2 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J8.821H enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C74342 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/21289 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27265533 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
6f3a8cd4-321c-49b8-a3f1-a713784591c5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
cd24841c-4523-4d04-bff2-9b8ba36cd593 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
4c964f1b-8a2b-44b2-9dce-0e03a0dee98e Environmental → Air → Indoor EF 3.1 kg 2
4ee7ece1-3134-461a-8643-9abb96a40ccd Environmental → Air → Long-term EF 3.1 kg 0
f7006d23-688d-4943-8ac7-a757049d9bc2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
17aecaf1-1926-49ee-83a3-0252fdc45876 Environmental → Air → Unknown EF 3.1 kg 2
c9130ce0-cb3d-45e2-bd77-69811285e042 Environmental → Ground → Agricultural EF 3.1 kg 2
38aa2a7a-d59b-4d94-a71f-5a4d4b899651 Environmental → Ground → Non-agricultural EF 3.1 kg 2
a19a4ced-ecf1-4f1d-afa9-0ba3e27a7a5a Environmental → Ground → Unknown EF 3.1 kg 2
b459f10f-8463-4dd9-bf2a-b49dbfa05085 Environmental → Water → Long-term EF 3.1 kg 0
d0c101d8-d0d8-4e19-84e9-a048448e2204 Environmental → Water → Ocean EF 3.1 kg 2
74b35996-683b-4d8f-a2cc-6b8ebdbac3d8 Environmental → Water → Surface water EF 3.1 kg 2
5517a687-b3e1-4311-8c6f-41bed6518568 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-4354783a3c3816c6",
  "prefLabel": [
    {
      "@value": "Pyrimitate",
      "@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": "4-Pyrimidinol, 2-(dimethylamino)-6-methyl-, O-ester with O,O-diethyl phosphorothioate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5221-49-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Diothyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
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      }
    },
    {
      "@value": "O,O-Diethyl O-(2-dimethylamino-4-methyl-6-pyrimidyl) phosphorothioate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "O,O-Diethyl O-(2-dimethylamino-4-methylpyrimidin-6-yl)phosphorothionate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "O,O-Diethyl O-[2-dimethylamino-6-methyl-4-pyrimidinyl] phosphorothioate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphorothioic acid, O-[2-(dimethylamino)-6-methyl-4-pyrimidinyl] O,O-diethyl ester",
      "@language": "en",
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      "provenance": {
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    },
    {
      "@value": "Pyrimital",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pyrimithate",
      "@language": "en",
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}

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