Consensus flow list

Phosphonic Acid, Dibutyl Ester

fo-be0e4cfac00e3e90

Identity

Type
Neutral molecule
CAS
1809-19-4
EC
217-316-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Phosphonic Acid, Dibutyl Ester

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

12

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BVXOPEOQUQWRHQ-UHFFFAOYSA-N, OSPSWZSRKYCQPF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H18O3P/c1-3-5-7-10-12(9)11-8-6-4-2/h3-8H2,1-2H3/q+1, InChI=1S/C8H18O3P/c1-3-5-7-10-12(9)11-8-6-4-2/h3-8H2,1-2H3/q-1
IUPAC name chemrof:IUPAC_name dibutoxy(keto)phosphonium, dibutoxy(oxidanylidene)phosphanium, dibutoxy(oxo)phosphanium, dibutoxy(oxo)phosphonium, dibutyl phosphite
Molecular formula chemrof:molecular_formula C8H18O3P+, C8H18O3P-
SMILES string chemrof:smiles_string CCCCOP([O-])OCCCC, CCCCO[P+](=O)OCCCC

Known URLs

11

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=1809-19-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.015.742 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0027438 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2668 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1901631 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/R149712Z1F enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.781G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/23414612 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6327349 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1760 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q126672947 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
63edf5f6-4314-4870-bf51-ea79c10d0fd1 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0961cb02-b018-44fd-9a79-b6052b1e4307 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a872a93c-12da-4dd9-a9d7-3df4e540fc10 Environmental → Air → Indoor EF 3.1 kg 2
d722352f-ff47-4375-a707-2534daee3229 Environmental → Air → Long-term EF 3.1 kg 0
b98574ef-a0d6-4916-9a03-a3890cd9d829 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
6f895a2d-90a4-46f1-8921-20941fac8ce6 Environmental → Air → Unknown EF 3.1 kg 2
ae85d012-a608-4acf-a259-b618dc39a5e1 Environmental → Ground → Agricultural EF 3.1 kg 2
6017010a-349f-4923-9502-ab22e2b81e83 Environmental → Ground → Non-agricultural EF 3.1 kg 2
481cbbe7-6705-4574-af17-07383bdb0a4e Environmental → Ground → Unknown EF 3.1 kg 2
d39174f8-e47f-4643-aca3-25f85664d75b Environmental → Water → Long-term EF 3.1 kg 0
0bbe8aac-a5b9-42c2-9237-ad19c06ee32f Environmental → Water → Ocean EF 3.1 kg 2
d9369034-ea98-4ffe-887e-a221d460dfea Environmental → Water → Surface water EF 3.1 kg 2
72d81973-bf24-41f5-b069-c3b678dcaf64 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "217-316-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=217-316-1"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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