2,4,6-trichloroanisole
fo-048dc7026776c8ab
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
Alternative labels
7- 1,3,5-Trichloro-2-methoxybenzene
- 1-Methoxy-2,4,6-trichlorobenzene
- 2-Methoxy-1,3,5-trichlorobenzene
- Anisole, 2,4,6-trichloro-
- Benzene, 1,3,5-trichloro-2-methoxy-
- Methyl 2,4,6-trichlorophenyl ether
- Tyrene
Properties
| Property | Value |
|---|---|
| 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
14Where 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 | 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)
Full record
Flow object JSON
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"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"
]
}Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works