Brightway Flows 1.0
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Acrylate

fo-db575aa66eea639d

Identity

Type
Molecular anion
CAS
10344-93-1
EC
—
Origin
ecoinvent-3.12 hybrid_name_cas_v1
Changes
0 across every transformer

Structure

Structure diagram for Acrylate

Alternative labels

3

Properties

PropertyValue
Elemental charge chemrof:elemental_charge -1
InChI2D key string chemrof:inchi2d_key_string NIXOWILDQLNWCW-UHFFFAOYSA-M
InChI2D string chemrof:inchi2d_string InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1
IUPAC name chemrof:IUPAC_name Acrylate
Molecular formula chemrof:molecular_formula C3H3O2, C3H3O2-
Molecular mass chemrof:molecular_mass 71.055
Monoisotopic mass chemrof:monoisotopic_mass 71.01385, 71.013853
SMILES string chemrof:smiles_string C=CC(=O)[O-]

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
beilstein beilstein:3535778 enrich_references.chebi_xrefs
beilstein beilstein:3931336 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=10344-93-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37080 enrich_references.chebi_id_link
gmelin gmelin:323518 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/C00511 enrich_references.chebi_xrefs
umbbd.compound umbbd.compound:c0113 enrich_references.chebi_xrefs

Elementary flows

7
Flow Context Source Unit CFs
eb3ee36dc37757014c08f72a1ecfddf4d85cf934 Environmental → Air → Unknown ecoinvent algorithm addition kg 0
6db8a87c1e61fa0c1f391930e39747f2b6f0447d Environmental → Water → Long-term ecoinvent algorithm addition kg 0
f65740d4f1523dd252ca64ffb2af77e5909269a5 Environmental → Water → Ocean ecoinvent algorithm addition kg 0
b893d3dafe4e25ea5b4074a9924dfd222e0969f0 Environmental → Water → River bafu algorithm addition kg 0
50ccd8b588ba820e57283b75705ce74446036bd9 Environmental → Water → Surface water ecoinvent algorithm addition kg 0
37bda138f2372c39d0a8f25b3b47f2753eedd32e Environmental → Water → Unconfined aquifer ecoinvent algorithm addition kg 0
a28b4f1bcf9f0a8a618e460c1916f514e22344da Environmental → Water → Unknown ecoinvent algorithm addition kg 0

History

Everything that changed this substance (0 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-db575aa66eea639d",
  "prefLabel": [
    {
      "@value": "Acrylate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ecoinvent-3.12"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-propenoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ecoinvent-3.12",
          "http://purl.obolibrary.org/obo/CHEBI_37080"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-propenoic acid, ion(1-)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ecoinvent-3.12",
          "http://purl.obolibrary.org/obo/CHEBI_37080"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "prop-2-enoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ecoinvent-3.12",
          "http://purl.obolibrary.org/obo/CHEBI_37080"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C3H3O2",
        "C3H3O2-"
      ],
      "attested_by": {
        "C3H3O2": [
          "enrich_references.chebi_semantic"
        ],
        "C3H3O2-": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
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          "prov:hadPrimarySource": [
            "C=CC(=O)[O-]"
          ]
        },
        {
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          "prov:hadPrimarySource": [
            "C=CC(=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
        "C=CC(=O)[O-]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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      ],
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "NIXOWILDQLNWCW-UHFFFAOYSA-M"
      ],
      "attested_by": {
        "NIXOWILDQLNWCW-UHFFFAOYSA-M": [
          "enrich_references.chebi_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        71.055
      ],
      "attested_by": {
        "71.055": [
          "enrich_references.chebi_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
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          "prov:wasDerivedFrom": "chebi.basic_property_values.mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
        71.01385,
        71.013853
      ],
      "attested_by": {
        "71.01385": [
          "enrich_references.chebi_semantic"
        ],
        "71.013853": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "rdfs:label": "Monoisotopic mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
        },
        {
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          "prov:hadPrimarySource": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
        -1
      ],
      "attested_by": {
        "-1": [
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        ]
      },
      "rdfs:label": "Elemental charge",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Acrylate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Acrylate"
        ]
      },
      "attested_by": {
        "Acrylate": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
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    },
    {
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    },
    {
      "@id": "gmelin:323518",
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    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=10344-93-1",
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        "prov:wasDerivedFrom": "chebi.xrefs_urls"
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    },
    {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi.id"
      }
    },
    {
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      "provenance": {
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        ],
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    },
    {
      "@id": "umbbd.compound:c0113",
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "233ed5ca-7df0-4cf6-9271-21459ecd5c23",
    "seed_source": "ecoinvent-3.12",
    "semantic_typing": {
      "rule": "polyatomic_ion",
      "reason": "",
      "types": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.polyatomic_ion"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "10344-93-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=10344-93-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      ],
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/MolecularAnion"
  ]
}

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