Consensus flow list

Identity

Type
Neutral molecule
CAS
104-40-5
EC
203-199-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
60 across every transformer

Structure

Structure diagram for 4-Nonylphenol

What it is used for

1

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. ChEBI

Alternative labels

7

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string IGFHQQFPSIBGKE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3
IUPAC name chemrof:IUPAC_name 4-Nonylphenol
Molecular formula chemrof:molecular_formula C15H24O
Molecular mass chemrof:molecular_mass 220.356
Monoisotopic mass chemrof:monoisotopic_mass 220.182715, 220.18272
SMILES string chemrof:smiles_string CCCCCCCCCc1ccc(O)cc1

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=104-40-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34440 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.909 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5033836 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL153062 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0038982 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J45.974G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C14550 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C14550 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-19987 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPK15010001 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=48396 enrich_references.pubchem_identifier_url
ppdb ppdb:1543 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/1752 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/18506497 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21823570 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22133150 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24805085 enrich_references.chebi_xrefs
reaxys reaxys:2047450 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q4545806 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c6e96c09-4479-4f22-830e-4c2e19a166d0 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
500f8543-6096-42e0-844d-89ad43ce649d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
040c3174-5643-43cf-9e99-fa78fc03ed51 Environmental → Air → Indoor EF 3.1 kg 2
f614ebc9-5244-45b9-acbb-30f1a3024a55 Environmental → Air → Long-term EF 3.1 kg 0
6a763e25-9dad-4f29-ad81-72cc75adbda8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0e4968a1-e467-4f96-85c6-86b498c6caef Environmental → Air → Unknown EF 3.1 kg 2
4b957b8e-8c29-4ff6-a6fc-43b02c8ffc19 Environmental → Ground → Agricultural EF 3.1 kg 2
a8968f7a-292d-46a7-8867-4c3953a45f43 Environmental → Ground → Non-agricultural EF 3.1 kg 2
5e19b263-c8e9-49c6-a62d-f46b029b38f5 Environmental → Ground → Unknown EF 3.1 kg 2
7bc9419c-69c9-471f-ad65-11319dcb47d7 Environmental → Water → Long-term EF 3.1 kg 0
b028124d-fc51-4312-9178-4ab0a2395c31 Environmental → Water → Ocean EF 3.1 kg 2
cd01ad59-a219-45e3-901e-c15932cc71f5 Environmental → Water → Surface water EF 3.1 kg 2
d6f9f56a-a655-4607-a6bd-024e898e1cc7 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (60 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-425727a230c351df",
  "prefLabel": [
    {
      "@value": "4-Nonylphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "4-n-Nonyl phenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-n-Nonylphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "p-n-Nonylphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "P-nonylphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "para Nonyl phenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Phenol, 4-nonyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, p-nonyl-",
      "@language": "en",
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      }
    }
  ],
  "properties": {
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      "rdfs:label": "Molecular formula",
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