Consensus flow list

Identity

Type
Neutral molecule
CAS
21757-82-4
EC
244-573-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 3,4-dichloro-α-(trichloromethyl)benzyl Acetate

Alternative labels

14

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FSGNOVKGEXRRHD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H7Cl5O2/c1-5(16)17-9(10(13,14)15)6-2-3-7(11)8(12)4-6/h2-4,9H,1H3
IUPAC name chemrof:IUPAC_name 3,4-dichloro-α-(trichloromethyl)benzyl Acetate
Molecular formula chemrof:molecular_formula C10H7Cl5O2
Molecular mass chemrof:molecular_mass 336.429
Monoisotopic mass chemrof:monoisotopic_mass 333.888868
SMILES string chemrof:smiles_string CC(=O)OC(c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl

Known URLs

9

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=21757-82-4 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.040.506 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20865012 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/T5WLD846CM enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J13.822C enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J14.684F enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J14.685D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/89040 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81986409 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
21575dca-cac9-453e-8286-a4ed107d57f2 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0a0c1d5d-a396-49da-8ee0-9d4c2a06ea1f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
491cc29b-045f-4234-a431-b4d2a0ffc114 Environmental → Air → Indoor EF 3.1 kg 2
068f5ad4-6426-4914-b3eb-e6fc3dfeb2e3 Environmental → Air → Long-term EF 3.1 kg 0
34faa239-bc9b-4843-883a-3f7388a6de1f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0a4144df-d0df-48b8-a8e0-b72d266efd1e Environmental → Air → Unknown EF 3.1 kg 2
c8b383dd-e91f-4166-9d38-8a749f2065a2 Environmental → Ground → Agricultural EF 3.1 kg 2
fc87456a-5a73-4cc4-9a6f-fb0001741b28 Environmental → Ground → Non-agricultural EF 3.1 kg 2
d866ce4429785212421f9768c77b8694904ad926 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
fc3d5a43-b8bf-4672-abc7-32763d361712 Environmental → Ground → Unknown EF 3.1 kg 2
b328250d-8145-4cef-8d2a-c5cc2ea11dc5 Environmental → Water → Long-term EF 3.1 kg 0
a48778cc-04cb-44c9-a917-ebb887c788ca Environmental → Water → Ocean EF 3.1 kg 2
66514886-be86-49f8-891d-fdc85537360e Environmental → Water → Surface water EF 3.1 kg 2
bbb903d4-9ae7-4061-8040-88e672dfac3d Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-29bb75fc14ff6e61",
  "prefLabel": [
    {
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      }
    }
  ],
  "altLabel": [
    {
      "@value": "(±)-Acetofenate",
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      "@lang": "en",
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    },
    {
      "@value": "1-(3,4-Dichlorophenyl)-2,2,2-trichloroethyl acetate",
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    },
    {
      "@value": "2,2,2-Trichloro-1-(3,4-dichlorophenyl)ethyl acetate",
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "21757-82-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=21757-82-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=21757-82-4"
        }
      ],
      "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": [
        "244-573-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=244-573-7"
      ],
      "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"
  ]
}

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