Consensus flow list

Identity

Type
Neutral molecule
CAS
10420-33-4
EC
233-897-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Dimethyl 2-acetylsuccinate

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XREKLQOUFWBSFH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3
IUPAC name chemrof:IUPAC_name Dimethyl 2-acetylsuccinate
Molecular formula chemrof:molecular_formula C8H12O5
Molecular mass chemrof:molecular_mass 188.179
Monoisotopic mass chemrof:monoisotopic_mass 188.068473
SMILES string chemrof:smiles_string COC(=O)CC(C(C)=O)C(=O)OC

Known URLs

8

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=10420-33-4 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.030.804 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0041692 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184248 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/LOE57K9I2C enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J212.384C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/112039 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27283096 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b4afd5eb-df24-4f12-bb86-e7d0c939f91c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5f712d7b-48f5-4633-89aa-4f8812b02af6 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b8075316-1e6e-4d04-8f92-253dbdba72d3 Environmental → Air → Indoor EF 3.1 kg 2
43227d6b-cb95-4e28-b155-1c5bc1dc4ec0 Environmental → Air → Long-term EF 3.1 kg 0
3d44a7dd-4b79-43ca-bb21-a0bd45922a99 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a8287324-96e9-4063-9eb2-30ada089a066 Environmental → Air → Unknown EF 3.1 kg 2
4dee9074-b544-40ff-8dea-213a0227370f Environmental → Ground → Agricultural EF 3.1 kg 2
b121f761-7615-49c5-8950-c558c98f1a08 Environmental → Ground → Non-agricultural EF 3.1 kg 2
5bdf9ae9-72b1-48a5-ac4f-f7a6afb88b47 Environmental → Ground → Unknown EF 3.1 kg 2
7e7ab0ed-a20b-4b19-b7c8-54d38a74bf56 Environmental → Water → Long-term EF 3.1 kg 0
b9e75480-a533-4378-b347-d82c6b46b644 Environmental → Water → Ocean EF 3.1 kg 2
7410f742-ec2a-49ca-8c2c-692031038d3c Environmental → Water → Surface water EF 3.1 kg 2
7ea4fb07-b657-4cba-8428-4dddaa4d2835 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-6d923f26481cf929",
  "prefLabel": [
    {
      "@value": "Dimethyl 2-acetylsuccinate",
      "@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": "1,4-Dimethyl 2-acetylbutanedioate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10420-33-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10420-33-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Acetyl-succinic acid dimethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10420-33-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10420-33-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetosuccinic acid, dimethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10420-33-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10420-33-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetylsuccinic acid, dimethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10420-33-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10420-33-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanedioic acid, 2-acetyl-, 1,4-dimethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10420-33-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10420-33-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanedioic acid, acetyl-, dimethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10420-33-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10420-33-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dimethyl acetylsuccinate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10420-33-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10420-33-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Succinic acid, acetyl-, dimethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10420-33-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10420-33-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H12O5"
      ],
      "attested_by": {
        "C8H12O5": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:112039"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)CC(C(C)=O)C(=O)OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "XREKLQOUFWBSFH-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "XREKLQOUFWBSFH-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:112039"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)CC(C(C)=O)C(=O)OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COC(=O)CC(C(C)=O)C(=O)OC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Dimethyl 2-acetylsuccinate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)CC(C(C)=O)C(=O)OC"
          ]
        }
      ],
      "attested_by": {
        "COC(=O)CC(C(C)=O)C(=O)OC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Dimethyl 2-acetylsuccinate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)CC(C(C)=O)C(=O)OC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Dimethyl 2-acetylsuccinate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Dimethyl 2-acetylsuccinate"
        ]
      },
      "attested_by": {
        "Dimethyl 2-acetylsuccinate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        188.179
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)C(CC(=O)OC)C(=O)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)CC(C(C)=O)C(=O)OC"
          ]
        }
      ],
      "attested_by": {
        "188.179": [
          "rdkit_post_consensus",
          "rdkit_pre_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": [
        188.068473
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)C(CC(=O)OC)C(=O)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)CC(C(C)=O)C(=O)OC"
          ]
        }
      ],
      "attested_by": {
        "188.068473": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J212.384C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:112039;CAS:10420-33-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[10420-33-4]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.030.804",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:112039;CAS:10420-33-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[10420-33-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=10420-33-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:112039;CAS:10420-33-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[10420-33-4]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID0041692",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:112039;CAS:10420-33-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[10420-33-4]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/LOE57K9I2C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:112039;CAS:10420-33-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[10420-33-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/112039",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:112039;CAS:10420-33-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[10420-33-4]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184248",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:112039;CAS:10420-33-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[10420-33-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27283096",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:112039;CAS:10420-33-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[10420-33-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "3d44a7dd-4b79-43ca-bb21-a0bd45922a99",
    "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": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "10420-33-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=10420-33-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=10420-33-4"
        }
      ],
      "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": [
        "233-897-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=233-897-4"
      ],
      "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"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.