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4,5-dichloro-2-methoxyphenol

fo-36a12b3162fea81b

Identity

Type
Neutral molecule
CAS
2460-49-3
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 4,5-dichloro-2-methoxyphenol

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HAAFFTHBNFBVKY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H6Cl2O2/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3,10H,1H3
IUPAC name chemrof:IUPAC_name 4,5-dichloro-2-methoxyphenol
Molecular formula chemrof:molecular_formula C7H6Cl2O2
Molecular mass chemrof:molecular_mass 193.029
Monoisotopic mass chemrof:monoisotopic_mass 191.974485
SMILES string chemrof:smiles_string COc1cc(Cl)c(Cl)cc1O

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=2460-49-3 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5022192 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/UE34XAW6L9 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J122.150G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/17160 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27894657 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
bd888851-01dc-4962-91d6-44e6917f5f04 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
990a89ef-3eff-4dfa-9a10-376ab06de32e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
02dc33c0-e124-4fa5-8553-3e75075700f8 Environmental → Air → Indoor EF 3.1 kg 2
ce5aa333-892e-4e11-810b-607b36762c53 Environmental → Air → Long-term EF 3.1 kg 0
8db96834-75b1-40cb-836a-d196f63fdb27 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
f5276ffc-053b-4435-b0ec-514e3f9ef258 Environmental → Air → Unknown EF 3.1 kg 2
a592ec71-a0d1-4eb8-9103-af86cfb9b801 Environmental → Ground → Agricultural EF 3.1 kg 2
7330ac17-3d0d-41c5-aece-c01db70a3a8c Environmental → Ground → Non-agricultural EF 3.1 kg 2
cfec7352-8bca-48ee-9e8e-daaeba6be4b9 Environmental → Ground → Unknown EF 3.1 kg 2
dd08966f-cffd-4a2c-9a5e-3ca32a649b20 Environmental → Water → Long-term EF 3.1 kg 0
d9ea18d8-b7f2-4681-9617-f5693a83b00f Environmental → Water → Ocean EF 3.1 kg 2
a1119847-e14d-4a4d-8350-ec95a3caace5 Environmental → Water → Surface water EF 3.1 kg 2
0bcac77c-92ed-4bd0-b9d9-27c59c486671 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-36a12b3162fea81b",
  "prefLabel": [
    {
      "@value": "4,5-dichloro-2-methoxyphenol",
      "@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": "4,5-Dichloroguaiacol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2460-49-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2460-49-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Guaiacol, 4,5-dichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2460-49-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2460-49-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, 4,5-dichloro-2-methoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H6Cl2O2"
      ],
      "attested_by": {
        "C7H6Cl2O2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "HAAFFTHBNFBVKY-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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        },
        {
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
        "COc1cc(Cl)c(Cl)cc1O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
            "4,5-dichloro-2-methoxyphenol"
          ]
        },
        {
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          ]
        }
      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      ],
      "provenance": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H6Cl2O2/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3,10H,1H3": [
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      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        193.029
      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC1=CC(=C(C=C1O)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1cc(Cl)c(Cl)cc1O"
          ]
        }
      ],
      "attested_by": {
        "193.029": [
          "rdkit_post_consensus",
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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": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "COc1cc(Cl)c(Cl)cc1O"
          ]
        }
      ],
      "attested_by": {
        "191.974485": [
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          "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=J122.150G",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2460-49-3]"
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    },
    {
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      "provenance": {
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      }
    },
    {
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      }
    },
    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[2460-49-3]"
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    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27894657",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2460-49-3]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "02dc33c0-e124-4fa5-8553-3e75075700f8",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "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": [
        "2460-49-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=2460-49-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=2460-49-3"
        }
      ],
      "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"
  ]
}

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