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Potassium Phenylacetate

fo-8b816a7890860643

Identity

Type
Chemical salt
CAS
13005-36-2
EC
235-845-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Potassium Phenylacetate

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JFOZPCWVLIBFCH-UHFFFAOYSA-M, XVNKZZHXUPTZER-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H8O2.K/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
IUPAC name chemrof:IUPAC_name Potassium Phenylacetate
Molecular formula chemrof:molecular_formula C8H7KO2, C8H8KO2
SMILES string chemrof:smiles_string O=C([O-])Cc1ccccc1.[K+]

Known URLs

2

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=13005-36-2 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/66720379 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
8c69110f-f6ad-4c68-a6dd-5b827590f6d1 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c3431317-d509-4c5c-982c-5de2e217251e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c9101e1e-c473-47d5-ae64-a657124429d4 Environmental → Air → Indoor EF 3.1 kg 2
4e7a83f4-32d5-4507-98cb-c7a9f0507ae9 Environmental → Air → Long-term EF 3.1 kg 0
46b398e3-de6f-4a9d-a32b-ef70aacefd0f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ab144b05-7847-498a-8373-0f3e5dabf38a Environmental → Air → Unknown EF 3.1 kg 2
745a1d82-285d-429a-af81-a96663f843c3 Environmental → Ground → Agricultural EF 3.1 kg 2
962cd2dc-e25c-4576-aea0-6725aa06de16 Environmental → Ground → Non-agricultural EF 3.1 kg 2
6e89ec5c-aa0d-4dfe-bb2c-b65103399722 Environmental → Ground → Unknown EF 3.1 kg 2
40f36095-bbc9-453f-adc4-5db25a1af887 Environmental → Water → Long-term EF 3.1 kg 0
448b7bf6-8d34-4853-819a-77af1be594fa Environmental → Water → Ocean EF 3.1 kg 2
e737ef92-e4ee-4d26-9cb1-43ff43d23c98 Environmental → Water → Surface water EF 3.1 kg 2
931ce53c-298d-49b6-97dc-ee728cc14825 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-8b816a7890860643",
  "prefLabel": [
    {
      "@value": "Potassium Phenylacetate",
      "@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": "Acetic acid, phenyl-, potassium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13005-36-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13005-36-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzeneacetic acid, potassium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13005-36-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13005-36-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzeneacetic acid, potassium salt (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13005-36-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13005-36-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H7KO2",
        "C8H8KO2"
      ],
      "attested_by": {
        "C8H8KO2": [
          "enrich_references.pubchem_semantic"
        ],
        "C8H7KO2": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C([O-])Cc1ccccc1.[K+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "JFOZPCWVLIBFCH-UHFFFAOYSA-M",
        "XVNKZZHXUPTZER-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "XVNKZZHXUPTZER-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "JFOZPCWVLIBFCH-UHFFFAOYSA-M": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C([O-])Cc1ccccc1.[K+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C([O-])Cc1ccccc1.[K+]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Potassium Phenylacetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C([O-])Cc1ccccc1.[K+]"
          ]
        }
      ],
      "attested_by": {
        "O=C([O-])Cc1ccccc1.[K+]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H8O2.K/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Potassium Phenylacetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C([O-])Cc1ccccc1.[K+]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H8O2.K/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Potassium Phenylacetate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Potassium Phenylacetate"
        ]
      },
      "attested_by": {
        "Potassium Phenylacetate": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=13005-36-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:66720379;CAS:13005-36-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13005-36-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/66720379",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:66720379;CAS:13005-36-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[13005-36-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "40f36095-bbc9-453f-adc4-5db25a1af887",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "13005-36-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=13005-36-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=13005-36-2"
        }
      ],
      "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": [
        "235-845-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=235-845-6"
      ],
      "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/ChemicalSalt"
  ]
}

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