Consensus flow list

Identity

Type
NeutralMolecule
CAS
89-04-3
EC
201-877-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Trioctyl Benzene-1,2,4-tricarboxylate

Alternative labels

11

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JNXDCMUUZNIWPQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C33H54O6/c1-4-7-10-13-16-19-24-37-31(34)28-22-23-29(32(35)38-25-20-17-14-11-8-5-2)30(27-28)33(36)39-26-21-18-15-12-9-6-3/h22-23,27H,4-21,24-26H2,1-3H3
IUPAC name chemrof:IUPAC_name Trioctyl Benzene-1,2,4-tricarboxylate
Molecular formula chemrof:molecular_formula C33H54O6
Molecular mass chemrof:molecular_mass 546.789
Monoisotopic mass chemrof:monoisotopic_mass 546.392039
SMILES string chemrof:smiles_string CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1

Known URLs

9

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=89-04-3 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.707 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0047533 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186860 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9GPJ04URH3 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0259250 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J167.555I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6960 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27272533 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1573f70e-c642-4a40-ab81-ebe3b4a5f78a Environmental → Air → Aircraft cruise height EF 3.1 kg 4
5d4b0c80-21ad-4c45-84a8-9ae8f2e7113e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
fa1d4c80-e5e0-4055-b4bf-b90b70a07131 Environmental → Air → Indoor EF 3.1 kg 4
01be4383-123d-40fe-91f8-119bfce98be0 Environmental → Air → Long-term EF 3.1 kg 0
97466386-999c-4895-b6ff-9b052f048118 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
6b222cfe-6d8c-41e7-95a8-33f69cbfc731 Environmental → Air → Unknown EF 3.1 kg 4
cb26d56a-40f7-4f25-8587-f3858e6c6921 Environmental → Ground → Agricultural EF 3.1 kg 4
47d65dc0-ee9a-46ae-a996-b8302ff68390 Environmental → Ground → Non-agricultural EF 3.1 kg 4
4670ba5d-9136-4821-af87-8967a0d75017 Environmental → Ground → Unknown EF 3.1 kg 4
35035a2e-269e-41b7-bfef-5760de7db8ac Environmental → Water → Long-term EF 3.1 kg 0
9b80c2a6-727f-4158-b2d6-34d23b51af61 Environmental → Water → Ocean EF 3.1 kg 4
b19c7ea7-6eae-442a-996b-618c052681b6 Environmental → Water → Surface water EF 3.1 kg 4
828cadf2-59ea-409d-b221-a6402ce7b6a5 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-151085867d5e1160",
  "prefLabel": [
    {
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  ],
  "altLabel": [
    {
      "@value": "1,2,4-Benzenetricarboxylic acid, 1,2,4-trioctyl ester",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "1,2,4-Benzenetricarboxylic acid, trioctyl ester",
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      "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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