Consensus flow list

Identity

Type
Neutral molecule
CAS
126-22-7
EC
204-778-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Butonate

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BKAQXYNWONVOAX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3
IUPAC name chemrof:IUPAC_name Butanoic acid, 2,2,2-trichloro-1-(dimethoxyphosphinyl)ethyl ester
Molecular formula chemrof:molecular_formula C8H14Cl3O5P
Molecular mass chemrof:molecular_mass 327.528
Monoisotopic mass chemrof:monoisotopic_mass 325.96444, 325.964443
SMILES string chemrof:smiles_string CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC

Known URLs

20

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=126-22-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82106 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.345 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5041697 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB11379 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=17872 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1570266 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/39M9R3Q494 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.551D enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C18967 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D03194 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C18967 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D03194 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=152588 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C75966 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1570266 enrich_references.pubchem_identifier_url
ppdb ppdb:1674 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/31343 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=124225 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27155753 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
b9b72424-9982-48ca-a832-a3f23e934335 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
cd3aa18b-592b-435e-8d48-82093a1b8083 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b23dc785-1a0b-4a03-9a0f-31163d738802 Environmental → Air → Indoor EF 3.1 kg 2
9deec11a-4b2f-4f30-8501-b6a822df74dc Environmental → Air → Long-term EF 3.1 kg 0
be4a8325-243c-432a-ada8-a6df1b034e66 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7a1463f6-e3dd-48b6-9b81-e2a5ef97534d Environmental → Air → Unknown EF 3.1 kg 2
138cfb43-4f2e-4a5d-8ab0-a86e387c5e67 Environmental → Ground → Agricultural EF 3.1 kg 2
d6c276b5-8fe5-43da-97e0-01e9d8c0598d Environmental → Ground → Non-agricultural EF 3.1 kg 2
4fdf52b6f25e4e56bc2699a4d3a16c34f23dd458 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
6a4d3ed6-7fbe-45aa-b5a9-07011a45fe53 Environmental → Ground → Unknown EF 3.1 kg 2
2f3020f0-1c86-4269-b197-52aed964df0e Environmental → Water → Long-term EF 3.1 kg 0
0b10991a-4cb7-4775-956a-3d358b17d642 Environmental → Water → Ocean EF 3.1 kg 2
993f319e-e1e9-4867-9efd-a43d181965b6 Environmental → Water → Surface water EF 3.1 kg 2
c8ed0d1a-f6ed-4e45-8deb-b868478bcc22 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-7abe693d6d6740ed",
  "prefLabel": [
    {
      "@value": "Butonate",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butyric acid, ester with dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate",
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      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dimethoxy-2,2,2-trichloro-1-n-butyryloxy-ethylphosphine oxide",
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      }
    },
    {
      "@value": "Dimethyl 2,2,2-trichloro-1-n-butyryloxyethylphosphonate",
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      "@lang": "en",
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    },
    {
      "@value": "Fekama AT 50",
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    },
    {
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    },
    {
      "@value": "Pedix PE 50",
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    },
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