Butonate
fo-7abe693d6d6740ed
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
Alternative labels
11- Butanoic acid, 2,2,2-trichloro-1-(dimethoxyphosphinyl)ethyl ester
- Butyric acid, ester with dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate
- Dimethoxy-2,2,2-trichloro-1-n-butyryloxy-ethylphosphine oxide
- Dimethyl 2,2,2-trichloro-1-n-butyryloxyethylphosphonate
- Fekama AT 50
- O,O-Dimethyl 2,2,2-trichloro-1-(n-butyryloxy)ethylphosphonate
- O,O-Dimethyl-(1-butyryloxy-2,2,2-trichloroethyl) phosphonate
- Pedix PE 50
- Pedix-50
- Pedix-butonate
- Tribufon
Properties
| Property | Value |
|---|---|
| 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
20Where 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 | 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)
Full record
Flow object JSON
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Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works