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Isopropyl 2,4,5-trichlorophenoxyacetate

fo-a75db732f47d2536

Identity

Type
Neutral molecule
CAS
93-78-7
EC
202-275-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Isopropyl 2,4,5-trichlorophenoxyacetate

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SXHQLHGHMREHMX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H11Cl3O3/c1-6(2)17-11(15)5-16-10-4-8(13)7(12)3-9(10)14/h3-4,6H,5H2,1-2H3
IUPAC name chemrof:IUPAC_name Isopropyl 2,4,5-trichlorophenoxyacetate
Molecular formula chemrof:molecular_formula C11H11Cl3O3
Molecular mass chemrof:molecular_mass 297.565
Monoisotopic mass chemrof:monoisotopic_mass 295.977377
SMILES string chemrof:smiles_string CC(C)OC(=O)COc1cc(Cl)c(Cl)cc1Cl

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=93-78-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.070 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7041332 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EG70MZA02Y enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.685J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7160 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27277169 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
fe852ba6-f306-4f6a-af4f-1adb4417a164 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0ef52066-5839-4227-aae2-28a77572a4ab Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c09d4539-1638-49bd-83c2-f19edc8b22dc Environmental → Air → Indoor EF 3.1 kg 2
84f49606-615d-4caf-9a92-a481ad357fbf Environmental → Air → Long-term EF 3.1 kg 0
b7f8cb4c-3886-40ec-ab40-0df960f0897d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
def16ae4-0c96-4d0c-bf99-515d85c004c3 Environmental → Air → Unknown EF 3.1 kg 2
bfe2990d-3abf-4a0b-94d8-1fd8afadd7f4 Environmental → Ground → Agricultural EF 3.1 kg 2
3d92f3a5-7ec3-4cdd-a156-2adb05c0c6b9 Environmental → Ground → Non-agricultural EF 3.1 kg 2
e4cf88bd-b815-4b37-86d8-2004ec42c8af Environmental → Ground → Unknown EF 3.1 kg 2
3f168f97-4efa-4006-a31a-ce34d652e5ca Environmental → Water → Long-term EF 3.1 kg 0
92b7e956-108a-47e0-9128-d66ad28a3a66 Environmental → Water → Ocean EF 3.1 kg 2
3c4c3927-9008-4476-bab7-221a632e52a2 Environmental → Water → Surface water EF 3.1 kg 2
8ad5f3e9-43e6-4bfe-8e10-b91701c0fcc5 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-a75db732f47d2536",
  "prefLabel": [
    {
      "@value": "Isopropyl 2,4,5-trichlorophenoxyacetate",
      "@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": "2,4,5-T Isopropyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:93-78-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93-78-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4,5-T-Isopropyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:93-78-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93-78-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, (2,4,5-trichlorophenoxy)-, 1-methylethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:93-78-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93-78-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, (2,4,5-trichlorophenoxy)-, isopropyl ester",
      "@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=93-78-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, 2-(2,4,5-trichlorophenoxy)-, 1-methylethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93-78-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C11H11Cl3O3"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "CC(C)OC(=O)COc1cc(Cl)c(Cl)cc1Cl"
          ]
        }
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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        "SXHQLHGHMREHMX-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      "rdfs:label": "InChIKey",
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          ]
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)OC(=O)COc1cc(Cl)c(Cl)cc1Cl"
      ],
      "provenance": [
        {
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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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": [
        "InChI=1S/C11H11Cl3O3/c1-6(2)17-11(15)5-16-10-4-8(13)7(12)3-9(10)14/h3-4,6H,5H2,1-2H3"
      ],
      "provenance": [
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        },
        {
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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",
      "@value": [
        "Isopropyl 2,4,5-trichlorophenoxyacetate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ]
      },
      "attested_by": {
        "Isopropyl 2,4,5-trichlorophenoxyacetate": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        297.565
      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
            "CC(C)OC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl"
          ]
        },
        {
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          ]
        }
      ],
      "attested_by": {
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          "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": [
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "295.977377": [
          "rdkit_post_consensus",
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        ]
      },
      "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=J4.685J",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[93-78-7]"
      }
    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[93-78-7]"
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    },
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        "prov:wasDerivedFrom": "pubchem.identifiers[93-78-7]"
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    },
    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[93-78-7]"
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    },
    {
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      "provenance": {
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  ],
  "created_from": {
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    "seed_uuid": "0ef52066-5839-4227-aae2-28a77572a4ab",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        "prov:wasDerivedFrom": "ec_numbers"
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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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