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2,3,6-trichlorophenol

fo-b2549a778b62fa7b

Identity

Type
Neutral molecule
CAS
933-75-5
EC
213-271-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2,3,6-trichlorophenol

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XGCHAIDDPMFRLJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
IUPAC name chemrof:IUPAC_name 2,3,6-trichlorophenol
Molecular formula chemrof:molecular_formula C6H3Cl3O
Molecular mass chemrof:molecular_mass 197.448
Monoisotopic mass chemrof:monoisotopic_mass 195.924948
SMILES string chemrof:smiles_string Oc1c(Cl)ccc(Cl)c1Cl

Known URLs

10

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=933-75-5 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.012.065 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0590 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5026209 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1458681 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/AE2CMR564U enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.749C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13618 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2020 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q4537756 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ece1b01d-f329-4c52-acee-9f1cdea8f7c2 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
007d9324-01be-4c5b-afc0-5726e6ce5724 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
2a76887d-02dd-4cca-a0c0-b311a61e6394 Environmental → Air → Indoor EF 3.1 kg 2
8d41b058-8b09-4dcd-83af-0f55336a7488 Environmental → Air → Long-term EF 3.1 kg 0
4f61cf89-dcf3-4971-a39b-9f7cc3d36c79 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
bf0f8fcb-d6a2-4768-8ed2-87eb787acbb7 Environmental → Air → Unknown EF 3.1 kg 2
4a3650ca-e06c-47e0-a670-eff4ad1be704 Environmental → Ground → Agricultural EF 3.1 kg 2
29e7b903-2aff-487b-8ef7-004734ee75e7 Environmental → Ground → Non-agricultural EF 3.1 kg 2
7769ab12-9480-4d51-904c-5226f461290a Environmental → Ground → Unknown EF 3.1 kg 2
ad5822d7-98eb-4201-9664-6afd0118a10d Environmental → Water → Long-term EF 3.1 kg 0
f4636f9e-ddb8-42b9-b727-6795057cb777 Environmental → Water → Ocean EF 3.1 kg 2
edf2a7ca-7d87-4ce1-b888-5e6e2feb44e2 Environmental → Water → Surface water EF 3.1 kg 2
b848d8d7-8a27-4c87-97f0-ccdfc22b34d4 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-b2549a778b62fa7b",
  "prefLabel": [
    {
      "@value": "2,3,6-trichlorophenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Phenol, 2,3,6-trichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=933-75-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6H3Cl3O"
      ],
      "attested_by": {
        "C6H3Cl3O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Oc1c(Cl)ccc(Cl)c1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "XGCHAIDDPMFRLJ-UHFFFAOYSA-N"
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      "rdfs:label": "InChIKey",
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    },
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      "rdfs:label": "InChI",
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      ],
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      },
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "provenance": [
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          ]
        },
        {
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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": {
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      "provenance": [
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          "prov:wasAttributedTo": "consensus-flow-list",
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "195.924948": [
          "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=J1.749C",
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      }
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    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[933-75-5]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "007d9324-01be-4c5b-afc0-5726e6ce5724",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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