Consensus flow list

Identity

Type
Neutral molecule
CAS
17671-27-1
EC
241-646-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Fatty Acids C-20-22 (even Numbered), C18-22 (even Numbered)-alkyl Esters

Alternative labels

23

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NJIMZDGGLTUCPX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3
IUPAC name chemrof:IUPAC_name 1-Docosanol, docosanoate
Molecular formula chemrof:molecular_formula C44H88O2
Molecular mass chemrof:molecular_mass 649.186
Monoisotopic mass chemrof:monoisotopic_mass 648.678432
SMILES string chemrof:smiles_string CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC

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=17671-27-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.037.844 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0066242 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/K8NU647RJ0 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J287.109B enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA07010063 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=3708 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/87221 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1312543 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27282094 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
26a39109-d6f3-4735-9bd7-80f49d4ce4b4 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
f3bdf8a9-ce87-4dcd-8e6f-413f707dc584 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
c1fdafd1-e48b-4a63-a0d2-7b3b11d5e203 Environmental → Air → Indoor EF 3.1 kg 4
f71ba63c-f1ff-401c-a338-e477a5a8a7d9 Environmental → Air → Long-term EF 3.1 kg 0
824ec307-9108-4f5b-bc65-bd998fb8c52b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
d2a7a31f-5823-4b6d-b678-1c18ea42f69e Environmental → Air → Unknown EF 3.1 kg 4
5503ef4c-fca7-4a56-a186-231d4f50e4fb Environmental → Ground → Agricultural EF 3.1 kg 4
4472b1b5-8834-498a-9752-eeef3e69207c Environmental → Ground → Non-agricultural EF 3.1 kg 4
aad5ad05-5979-4eed-9b0a-5f27bc60feaf Environmental → Ground → Unknown EF 3.1 kg 4
7bf1c7f3-f86b-4370-8b8d-ab5fcbc67e37 Environmental → Water → Long-term EF 3.1 kg 0
a3377621-3a8e-40bd-9ba6-dd1e3e33a92d Environmental → Water → Ocean EF 3.1 kg 4
a2eb8658-8019-4540-8964-ec4a9da3072a Environmental → Water → Surface water EF 3.1 kg 4
14a808eb-1209-49d7-a3aa-0d6c33c500a4 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
{
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    },
    {
      "@value": "Behenic behenate",
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    {
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    },
    {
      "@value": "Docosyl behenate",
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      "@value": "Electol WEP 3",
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    {
      "@value": "Esprix N 252",
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    {
      "@value": "Exceparl BB",
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    },
    {
      "@value": "Kester Wax 72",
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    {
      "@value": "M 2222SL",
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    {
      "@value": "n-Docosyl n-docosanoate",
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    },
    {
      "@value": "Nissan Electol WEP 3",
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    {
      "@value": "Nissan Unister M 2222SL",
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    {
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      "@value": "Pelemol BB",
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    },
    {
      "@value": "Rikaflow BB 62",
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    },
    {
      "@value": "SP-C 44 Ester Wax",
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  ],
  "properties": {
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        "C44H88O2"
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    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      "@value": [
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      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "@value": [
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  },
  "references": [
    {
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