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2,3,6-trichloroanisole

fo-9bdcfc20f651ee85

Identity

Type
Neutral molecule
CAS
50375-10-5
EC
256-561-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2,3,6-trichloroanisole

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OTFNCXLUCRUNCH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H5Cl3O/c1-11-7-5(9)3-2-4(8)6(7)10/h2-3H,1H3
IUPAC name chemrof:IUPAC_name 2,3,6-trichloroanisole
Molecular formula chemrof:molecular_formula C7H5Cl3O
Molecular mass chemrof:molecular_mass 211.475
Monoisotopic mass chemrof:monoisotopic_mass 209.940598
SMILES string chemrof:smiles_string COc1c(Cl)ccc(Cl)c1Cl

Known URLs

7

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=50375-10-5 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.051.403 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60198432 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4KA09EQ48N enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J209.017A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/39656 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q83071213 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d8d47183-5b7c-4350-89d0-021f09f4e108 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
70c17bd4-9675-4be5-9d00-f10c98caa5fd Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b3d6256c-34fa-4926-b7bb-06d2384ef976 Environmental → Air → Indoor EF 3.1 kg 2
949e9b94-8b1a-4dc9-a1ba-9cfea9658317 Environmental → Air → Long-term EF 3.1 kg 0
d50dd259-4269-4af8-b251-34da056752e6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a28e2e20-9f80-4093-844c-a71c424d10c6 Environmental → Air → Unknown EF 3.1 kg 2
3a1543af-942e-4fe0-b121-cb604c079f76 Environmental → Ground → Agricultural EF 3.1 kg 2
c7755e7b-73bf-4635-ab50-1733cd6530b7 Environmental → Ground → Non-agricultural EF 3.1 kg 2
c5763f3c-654d-4320-8026-70bd3ec37dbb Environmental → Ground → Unknown EF 3.1 kg 2
a8a5a809-8b8b-411d-928f-9abb6d4d4bdd Environmental → Water → Long-term EF 3.1 kg 0
80bf292d-3f77-4a76-8423-fb6701655e7b Environmental → Water → Ocean EF 3.1 kg 2
9306d369-fa11-41c6-a671-44bd4649093d Environmental → Water → Surface water EF 3.1 kg 2
2ecf7b1f-e3d5-40dc-a660-7aa7b1abdeb9 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-9bdcfc20f651ee85",
  "prefLabel": [
    {
      "@value": "2,3,6-trichloroanisole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,2,4-Trichloro-3-methoxybenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "https://commonchemistry.cas.org/detail?cas_rn=50375-10-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 1,2,4-trichloro-3-methoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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  "properties": {
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      "@value": [
        "C7H5Cl3O"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
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        }
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    },
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      ]
    },
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          ]
        }
      ],
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
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      ],
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      ],
      "provenance": [
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          ]
        },
        {
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      ],
      "attested_by": {
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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": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1c(Cl)ccc(Cl)c1Cl"
          ]
        }
      ],
      "attested_by": {
        "209.940598": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J209.017A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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    },
    {
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  ],
  "created_from": {
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    "seed_uuid": "2ecf7b1f-e3d5-40dc-a660-7aa7b1abdeb9",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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      "@value": [
        "50375-10-5"
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      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=50375-10-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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