1,2-dichloro-4-(trichloromethyl)benzene

3,4-Dichlorobenzotrichloride
3,4-Dichlorophenyltrichloromethane
3,4-Dichlorotrichloromethylbenzene
3,4-α,α,α-Pentachlorotoluene
Benzene, 1,2-dichloro-4-(trichloromethyl)-
Toluene, α,α,α,3,4-pentachloro-
α,α,α,3,4-Pentachlorotoluene

Property	Value
InChI2D key string chemrof:inchi2d_key_string	ATYLRBXENHNROH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C7H3Cl5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
IUPAC name chemrof:IUPAC_name	1,2-dichloro-4-(trichloromethyl)benzene
Molecular formula chemrof:molecular_formula	C7H3Cl5
Molecular mass chemrof:molecular_mass	264.366
Monoisotopic mass chemrof:monoisotopic_mass	261.867738
SMILES string chemrof:smiles_string	Clc1ccc(C(Cl)(Cl)Cl)cc1Cl

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=13014-24-9	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.032.594	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID2025840	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=163901	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1567313	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/79ZZO7J7BA	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J140.752J	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/25608	enrich_references.pubchem_compound
PubChem	https://pubchem.ncbi.nlm.nih.gov/erg/#1759	enrich_references.pubchem_identifier_url
Wikidata	https://www.wikidata.org/wiki/Q27266800	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
613dcd75-74e0-429b-9d50-7d74418a498a	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
1f5b742d-23c6-4e2d-a4e5-5ccfc9a6ec3b	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
af77c4dd-57d2-43cb-8f67-51814d2a7dc0	Environmental → Air → Indoor	EF 3.1	kg	2
0e979b16-219e-4c59-90fd-799873ec6da0	Environmental → Air → Long-term	EF 3.1	kg	0
de482449-a2d8-4094-bb3c-62baa1cabdfd	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
85f5ee47-401a-4d72-a200-2e4e5e4589ee	Environmental → Air → Unknown	EF 3.1	kg	2
d203e646-22eb-4df1-807a-80faebfef40b	Environmental → Ground → Agricultural	EF 3.1	kg	2
07ce4f19-3b48-4264-a4b3-59859604933d	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
54ec6eeb-9f5d-4815-882e-3fde4ef187a9	Environmental → Ground → Unknown	EF 3.1	kg	2
48f331a9-4b1b-4109-8ea4-f5532a35ec0b	Environmental → Water → Long-term	EF 3.1	kg	0
c0ed3cb2-70c6-430e-b3e5-7959fe046ca7	Environmental → Water → Ocean	EF 3.1	kg	2
d36818e3-9a68-45c5-802f-362beeb69646	Environmental → Water → Surface water	EF 3.1	kg	2
5d208f04-72f4-4132-9c0a-5304212bcac8	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-e53e77a28d36d598",
  "prefLabel": [
    {
      "@value": "1,2-dichloro-4-(trichloromethyl)benzene",
      "@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": "3,4-Dichlorobenzotrichloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13014-24-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13014-24-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,4-Dichlorophenyltrichloromethane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13014-24-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13014-24-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,4-Dichlorotrichloromethylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13014-24-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13014-24-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,4-α,α,α-Pentachlorotoluene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13014-24-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13014-24-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 1,2-dichloro-4-(trichloromethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13014-24-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13014-24-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Toluene, α,α,α,3,4-pentachloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13014-24-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13014-24-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α,α,α,3,4-Pentachlorotoluene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13014-24-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13014-24-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H3Cl5"
      ],
      "attested_by": {
        "C7H3Cl5": [
          "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:25608"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Clc1ccc(C(Cl)(Cl)Cl)cc1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "ATYLRBXENHNROH-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "ATYLRBXENHNROH-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:25608"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Clc1ccc(C(Cl)(Cl)Cl)cc1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Clc1ccc(C(Cl)(Cl)Cl)cc1Cl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,2-dichloro-4-(trichloromethyl)benzene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Clc1ccc(C(Cl)(Cl)Cl)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "Clc1ccc(C(Cl)(Cl)Cl)cc1Cl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H3Cl5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,2-dichloro-4-(trichloromethyl)benzene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Clc1ccc(C(Cl)(Cl)Cl)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H3Cl5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,2-dichloro-4-(trichloromethyl)benzene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,2-dichloro-4-(trichloromethyl)benzene"
        ]
      },
      "attested_by": {
        "1,2-dichloro-4-(trichloromethyl)benzene": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        264.366
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C=C1C(Cl)(Cl)Cl)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Clc1ccc(C(Cl)(Cl)Cl)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "264.366": [
          "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": [
        261.867738
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C=C1C(Cl)(Cl)Cl)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Clc1ccc(C(Cl)(Cl)Cl)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "261.867738": [
          "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=J140.752J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:25608;CAS:13014-24-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13014-24-9]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.032.594",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:25608;CAS:13014-24-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13014-24-9]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=13014-24-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "13014-24-9"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID2025840",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:25608;CAS:13014-24-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13014-24-9]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=163901",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:25608;CAS:13014-24-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13014-24-9]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/79ZZO7J7BA",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:25608;CAS:13014-24-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13014-24-9]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/25608",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:25608;CAS:13014-24-9"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[13014-24-9]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#1759",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:25608;CAS:13014-24-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13014-24-9]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1567313",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:25608;CAS:13014-24-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13014-24-9]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27266800",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:25608;CAS:13014-24-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13014-24-9]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "07ce4f19-3b48-4264-a4b3-59859604933d",
    "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": [
        "13014-24-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=13014-24-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=13014-24-9"
        }
      ],
      "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": [
        "235-869-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=235-869-7"
      ],
      "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,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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

1,2-dichloro-4-(trichloromethyl)benzene

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard