Consensus flow list

Identity

Type
NeutralMolecule
CAS
90-17-5
EC
201-972-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2,2,2-trichloro-1-phenylethyl Acetate

Alternative labels

14

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JKRWZLOCPLZZEI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3
IUPAC name chemrof:IUPAC_name 2,2,2-trichloro-1-phenylethyl Acetate
Molecular formula chemrof:molecular_formula C10H9Cl3O2
Molecular mass chemrof:molecular_mass 267.539
Monoisotopic mass chemrof:monoisotopic_mass 265.966813
SMILES string chemrof:smiles_string CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl

Known URLs

12

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=90-17-5 enrich_references.consensus_cas_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88586 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.793 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2047725 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=165582 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183831 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4VE62Y0O29 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0061807 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J50.598F enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130622 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7007 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q22052707 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
abe0d619-4070-4a25-8f4f-af972b11835b Environmental → Air → Aircraft cruise height EF 3.1 kg 2
8641e336-bc3d-4707-aa1c-e30cfc48a03e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a248497e-16d3-4c6d-a698-802944ac7f79 Environmental → Air → Indoor EF 3.1 kg 2
b645a638-352b-4ee1-bc94-790a314bd169 Environmental → Air → Long-term EF 3.1 kg 0
f0a6f503-e3ec-4f32-aaaf-dd4918e9d511 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4999bad9-8919-4ffa-a896-fe879fda2cfd Environmental → Air → Unknown EF 3.1 kg 2
acfc4a93-4923-4908-b9d4-347783cccb3b Environmental → Ground → Agricultural EF 3.1 kg 2
8d407008-cdec-4209-9211-fe3c61e4f3f2 Environmental → Ground → Non-agricultural EF 3.1 kg 2
5ef7cc2b-9af2-46b0-9d38-9705d6fe1515 Environmental → Ground → Unknown EF 3.1 kg 2
3e4acb59-418f-4b0c-b5fc-b6b6ceb1703c Environmental → Water → Long-term EF 3.1 kg 0
d627bbb5-cdf8-43de-9ab7-004dce7ce20b Environmental → Water → Ocean EF 3.1 kg 2
8325169b-9f92-4202-b445-6cb21095ff94 Environmental → Water → Surface water EF 3.1 kg 2
04a5e336-5204-45ab-86a6-75348712f916 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-054e8cded4fdab1d",
  "prefLabel": [
    {
      "@value": "2,2,2-trichloro-1-phenylethyl Acetate",
      "@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": "(Trichloromethyl)phenylcarbinyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=90-17-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(±)-α-(Trichloromethyl)benzyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=90-17-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Acetoxy-1,1,1-trichloro-2-phenylethane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenemethanol, α-(trichloromethyl)-, 1-acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenemethanol, α-(trichloromethyl)-, acetate",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzyl alcohol, α-(trichloromethyl)-, acetate",
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      }
    },
    {
      "@value": "Crystal rose",
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      }
    },
    {
      "@value": "Rosacetate",
      "@language": "en",
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      }
    },
    {
      "@value": "Rosacetol",
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      }
    },
    {
      "@value": "Rosephenone",
      "@language": "en",
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      }
    },
    {
      "@value": "Rosetone",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Rosinol Cryst",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
    {
      "@value": "Rosone",
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    },
    {
      "@value": "α-(Trichloromethyl)benzyl acetate",
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  ],
  "properties": {
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        "C10H9Cl3O2"
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        "C10H9Cl3O2": [
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        },
        {
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          "prov:hadPrimarySource": [
            "CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl"
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      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "JKRWZLOCPLZZEI-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
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        "CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl"
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      ],
      "attested_by": {
        "CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl": [
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3"
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    "https://w3id.org/chemrof/IUPAC_name": {
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      ],
      "attested_by": {
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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": {
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      "attested_by": {
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      },
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  },
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}

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