Consensus flow list

Identity

Type
Neutral molecule
CAS
87-40-1
EC
201-743-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2,4,6-trichloroanisole

Alternative labels

7

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string WCVOGSZTONGSQY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
IUPAC name chemrof:IUPAC_name 2,4,6-trichloroanisole
Molecular formula chemrof:molecular_formula C7H5Cl3O
Molecular mass chemrof:molecular_mass 211.475
Monoisotopic mass chemrof:monoisotopic_mass 209.940598, 209.9406
SMILES string chemrof:smiles_string COc1c(Cl)cc(Cl)cc1Cl

Known URLs

14

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=87-40-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19333 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.585 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9073886 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=35142 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/31O3X41254 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0029643 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.277C enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C11510 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C11510 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43954 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6884 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q209191 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2,4,6-trichloroanisole enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9fa31227-86be-4a19-9c18-d6a0cb390c1b Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c2852328-d806-44e6-90cc-676a8e374ec0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
2ce47b74-f65a-474d-a26d-79c36ea97620 Environmental → Air → Indoor EF 3.1 kg 2
aa3132c6-e018-41dc-a16d-c7473f6bc0d8 Environmental → Air → Long-term EF 3.1 kg 0
046a9b24-d0d5-471c-8772-416e0c5d5464 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
30015625-b2f8-4def-9485-df33b02616e3 Environmental → Air → Unknown EF 3.1 kg 2
b4b4c1b3-b411-4a8c-be97-f462fab05e59 Environmental → Ground → Agricultural EF 3.1 kg 2
bb587f1c-6cb3-4eb2-8120-e0c5279ba183 Environmental → Ground → Non-agricultural EF 3.1 kg 2
5e191527-43e3-44b2-8597-ed9e3af99ee5 Environmental → Ground → Unknown EF 3.1 kg 2
cc2709e3-a682-47ad-a31f-414c9e30305a Environmental → Water → Long-term EF 3.1 kg 0
36d1be8f-aa0f-4740-9bef-b2726459ec0c Environmental → Water → Ocean EF 3.1 kg 2
8a779d37-782a-4dc4-831c-11f307e89196 Environmental → Water → Surface water EF 3.1 kg 2
bef06a49-6816-45a3-ad28-f4df908942b0 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
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    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "87-40-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=87-40-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=87-40-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "201-743-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=201-743-5"
      ],
      "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,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A monomethoxybenzene that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a methoxy group.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_19333"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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