Consensus flow list

Identity

Type
NeutralMolecule
CAS
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
19 across every transformer

Structure

Structure diagram for 1,1-Difluoroethyl 2,2,2-trifluoroacetate

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string TYYSQFNJGCMKNW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H3F5O2/c1-3(5,6)11-2(10)4(7,8)9/h1H3
IUPAC name chemrof:IUPAC_name 1,1-Difluoroethyl 2,2,2-trifluoroacetate
Molecular formula chemrof:molecular_formula C4H3F5O2
Molecular mass chemrof:molecular_mass 178.056
Monoisotopic mass chemrof:monoisotopic_mass 178.00532
SMILES string chemrof:smiles_string CC(F)(F)OC(=O)C(F)(F)F

Elementary flows

4
Flow Context Source Unit CFs
7d1207ac-e251-11e6-bf01-fe55135034f3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
7d120126-e251-11e6-bf01-fe55135034f3 Environmental → Air → Long-term EF 3.1 kg 0
7d1205ea-e251-11e6-bf01-fe55135034f3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
7d11ff8c-e251-11e6-bf01-fe55135034f3 Environmental → Air → Unknown EF 3.1 kg 0

History

Everything that changed this substance (19 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-fe0bd8fd265dc7d7",
  "prefLabel": [
    {
      "@value": "1,1-Difluoroethyl 2,2,2-trifluoroacetate",
      "@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": [],
  "properties": {
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,1-Difluoroethyl 2,2,2-trifluoroacetate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,1-Difluoroethyl 2,2,2-trifluoroacetate"
        ]
      },
      "attested_by": {
        "1,1-Difluoroethyl 2,2,2-trifluoroacetate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(F)(F)OC(=O)C(F)(F)F"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,1-Difluoroethyl 2,2,2-trifluoroacetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(F)(F)OC(=O)C(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "CC(F)(F)OC(=O)C(F)(F)F": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C4H3F5O2/c1-3(5,6)11-2(10)4(7,8)9/h1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,1-Difluoroethyl 2,2,2-trifluoroacetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(F)(F)OC(=O)C(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C4H3F5O2/c1-3(5,6)11-2(10)4(7,8)9/h1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "TYYSQFNJGCMKNW-UHFFFAOYSA-N"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CC(F)(F)OC(=O)C(F)(F)F"
        ]
      },
      "attested_by": {
        "TYYSQFNJGCMKNW-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C4H3F5O2"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CC(F)(F)OC(=O)C(F)(F)F"
        ]
      },
      "attested_by": {
        "C4H3F5O2": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        178.056
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CC(F)(F)OC(=O)C(F)(F)F"
        ]
      },
      "attested_by": {
        "178.056": [
          "rdkit_post_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": [
        178.00532
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CC(F)(F)OC(=O)C(F)(F)F"
        ]
      },
      "attested_by": {
        "178.00532": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "7d11ff8c-e251-11e6-bf01-fe55135034f3",
    "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": {},
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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