Brightway Flows 1.0
GitHub

2,4,6-trichloro-3-methylphenol

fo-73fd77c5c0d4aa8c

Identity

Type
Neutral molecule
CAS
551-76-8
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for 2,4,6-trichloro-3-methylphenol

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QTAATZDGGZYBDC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H5Cl3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3
IUPAC name chemrof:IUPAC_name 2,4,6-trichloro-3-methylphenol
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 Cc1c(Cl)cc(Cl)c(O)c1Cl

Known URLs

6

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=551-76-8 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID30203623 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/D0H0QF5KL9 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J28.694J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11085 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27275937 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3f785933-7d10-420e-9af8-08ccc2498d45 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7eea08c3-0517-4a97-a952-ec2a8e554389 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e8218aa7-a215-406d-a1f5-246fa2134273 Environmental → Air → Indoor EF 3.1 kg 2
afb5dd52-1acf-4596-8103-5c2c6861f361 Environmental → Air → Long-term EF 3.1 kg 0
42088adf-a45b-4a0e-a14e-f4df9cec6265 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
00f90c92-fc46-45e8-9192-1914057e3ad4 Environmental → Air → Unknown EF 3.1 kg 2
5888580c-7670-4eaa-a12b-d30d25268ea9 Environmental → Ground → Agricultural EF 3.1 kg 2
3f314de9-7156-43af-9f75-f1c9547e7f46 Environmental → Ground → Non-agricultural EF 3.1 kg 2
6f163296-b4f5-4860-80cb-747448f72dfc Environmental → Ground → Unknown EF 3.1 kg 2
145ce3fa-7764-455b-b00d-b4af7a702568 Environmental → Water → Long-term EF 3.1 kg 0
bc40fb9b-8edd-4f14-b17f-b6d2530da7a5 Environmental → Water → Ocean EF 3.1 kg 2
68c57f23-15a3-4eec-a388-014d2d8d23b0 Environmental → Water → Surface water EF 3.1 kg 2
b7b741e5-74b7-4a56-bf78-203bc36b1c86 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-73fd77c5c0d4aa8c",
  "prefLabel": [
    {
      "@value": "2,4,6-trichloro-3-methylphenol",
      "@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": [],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H5Cl3O"
      ],
      "attested_by": {
        "C7H5Cl3O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:11085"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1c(Cl)cc(Cl)c(O)c1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QTAATZDGGZYBDC-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "QTAATZDGGZYBDC-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:11085"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1c(Cl)cc(Cl)c(O)c1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Cc1c(Cl)cc(Cl)c(O)c1Cl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2,4,6-trichloro-3-methylphenol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1c(Cl)cc(Cl)c(O)c1Cl"
          ]
        }
      ],
      "attested_by": {
        "Cc1c(Cl)cc(Cl)c(O)c1Cl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H5Cl3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2,4,6-trichloro-3-methylphenol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1c(Cl)cc(Cl)c(O)c1Cl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H5Cl3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2,4,6-trichloro-3-methylphenol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2,4,6-trichloro-3-methylphenol"
        ]
      },
      "attested_by": {
        "2,4,6-trichloro-3-methylphenol": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        211.475
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C(C(=C(C=C1Cl)Cl)O)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1c(Cl)cc(Cl)c(O)c1Cl"
          ]
        }
      ],
      "attested_by": {
        "211.475": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "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": [
        209.940598
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C(C(=C(C=C1Cl)Cl)O)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1c(Cl)cc(Cl)c(O)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=J28.694J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11085;CAS:551-76-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[551-76-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=551-76-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "551-76-8"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID30203623",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11085;CAS:551-76-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[551-76-8]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/D0H0QF5KL9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11085;CAS:551-76-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[551-76-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/11085",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11085;CAS:551-76-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[551-76-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27275937",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11085;CAS:551-76-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[551-76-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "00f90c92-fc46-45e8-9192-1914057e3ad4",
    "seed_source": "EF 3.1",
    "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": [
        "551-76-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=551-76-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=551-76-8"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Something wrong here?

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

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close