Consensus flow list

2,3,6-trimethylphenol

fo-4a2497227cee8465

Identity

Type
Neutral molecule
CAS
2416-94-6
EC
219-330-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2,3,6-trimethylphenol

Alternative labels

2

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string QQOMQLYQAXGHSU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3
IUPAC name chemrof:IUPAC_name 2,3,6-trimethylphenol
Molecular formula chemrof:molecular_formula C9H12O
Molecular mass chemrof:molecular_mass 136.194
Monoisotopic mass chemrof:monoisotopic_mass 136.088815, 136.08882
SMILES string chemrof:smiles_string Cc1ccc(C)c(O)c1C

Known URLs

16

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=2416-94-6 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=25511-57-3 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:169180 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.017.574 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.16119.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6022187 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=91509 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182738 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/236-trimethylphenol enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/05WKL2L5LJ enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0029667 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J116.743J enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43973 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/17016 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27236151 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2,3,6-Trimethylphenol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
7b61a124-7766-4c2d-8ff8-07af64913e32 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
af315129-755d-42d9-a46e-79ba8af956c2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
ad4bca52-886e-43b0-b5a8-ceece29c79b9 Environmental → Air → Indoor EF 3.1 kg 4
590f7af7-6f5d-498a-aded-229d5f523665 Environmental → Air → Long-term EF 3.1 kg 0
44bd5c44-0088-421e-9faf-5898d809f231 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
9a3a0fe6-2c3d-4d9d-b84e-3870746f4747 Environmental → Air → Unknown EF 3.1 kg 4
f369a79e-008b-4474-a2a3-aed9f5ed950a Environmental → Ground → Agricultural EF 3.1 kg 4
2ba1d135-901e-4bc0-b90c-976194c74b52 Environmental → Ground → Non-agricultural EF 3.1 kg 4
5125644a-a50c-451f-a23d-2d7d147ab49c Environmental → Ground → Unknown EF 3.1 kg 4
a6382936-6ca1-4bf9-a8f3-04ecb67651b7 Environmental → Water → Long-term EF 3.1 kg 0
762d7ee2-508d-4202-8f4b-479653778dca Environmental → Water → Ocean EF 3.1 kg 4
b23da934-40ba-40e2-b785-bc17a490858e Environmental → Water → Surface water EF 3.1 kg 4
93465eae-dcf7-4d85-8b1c-14f856446230 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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        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "219-330-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=219-330-3"
      ],
      "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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