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Bomyl

fo-9298d6d1ac617e5a

Identity

Type
Neutral molecule
CAS
122-10-1
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Bomyl

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BZSSHIWHSJYWAD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H15O8P/c1-13-8(10)5-7(6-9(11)14-2)17-18(12,15-3)16-4/h5H,6H2,1-4H3
IUPAC name chemrof:IUPAC_name 3-dimethoxyphosphoryloxy-2-pentenedioic acid dimethyl ester, 3-dimethoxyphosphoryloxypent-2-enedioic acid dimethyl ester, dimethyl 3-dimethoxyphosphoryloxypent-2-enedioate
Molecular formula chemrof:molecular_formula C9H15O8P
Molecular mass chemrof:molecular_mass 282.185
Monoisotopic mass chemrof:monoisotopic_mass 282.050454
SMILES string chemrof:smiles_string COC(=O)CC(=CC(=O)OC)OP(=O)(OC)OC

Known URLs

4

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=122-10-1 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3041875 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/31199 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q106627836 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
540f9d44-7b6b-4531-8b2f-4c3757ee2521 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
9b609bd8-4c98-407e-958e-24b24822c7bb Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
7f62f8a9-3f12-4067-ab36-658d82bd7bdf Environmental → Air → Indoor EF 3.1 kg 2
19f90c31-eae4-4633-8b85-535823e9c89e Environmental → Air → Long-term EF 3.1 kg 0
c45c13ce-b42d-47d1-bf1a-6ed2c1842a0a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
eb91fa25-a831-478d-ba72-afde7ff5e04d Environmental → Air → Unknown EF 3.1 kg 2
0f26da9e-6890-4ac1-8c2e-2e7fdb8bcc36 Environmental → Ground → Agricultural EF 3.1 kg 2
1621ad46-a1d4-466f-aefa-0f54e408e710 Environmental → Ground → Non-agricultural EF 3.1 kg 2
1d3ddc82-44d6-42a1-a512-afcf5e63c9ae Environmental → Ground → Unknown EF 3.1 kg 2
0e6a1c8d-3f3e-4abb-a368-e85b0fcb05f8 Environmental → Water → Long-term EF 3.1 kg 0
8bc2af95-ec3b-4c1c-b6ca-12e062e696c1 Environmental → Water → Ocean EF 3.1 kg 2
2badb716-40f7-400f-8534-96d98f462d19 Environmental → Water → Surface water EF 3.1 kg 2
8da52da8-87e0-44db-8d76-3ae3604d8925 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-9298d6d1ac617e5a",
  "prefLabel": [
    {
      "@value": "Bomyl",
      "@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": "2-Pentenedioic acid, 3-[(dimethoxyphosphinyl)oxy]-, 1,5-dimethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:122-10-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=122-10-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Pentenedioic acid, 3-[(dimethoxyphosphinyl)oxy]-, dimethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:122-10-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=122-10-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dimethyl 3-hydroxyglutaconate dimethyl phosphate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:122-10-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=122-10-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dimethyl-1,3-di(carbomethoxy)-1-propen-2-yl phosphate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=122-10-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "ENT 24,833",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:122-10-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=122-10-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Glutaconic acid, 3-hydroxy-, dimethyl ester, dimethyl phosphate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=122-10-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphoric acid, dimethyl ester, ester with dimethyl 3-hydroxyglutaconate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C9H15O8P"
      ],
      "attested_by": {
        "C9H15O8P": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)CC(=CC(=O)OC)OP(=O)(OC)OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BZSSHIWHSJYWAD-UHFFFAOYSA-N"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)CC(=CC(=O)OC)OP(=O)(OC)OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "COC(=O)CC(=CC(=O)OC)OP(=O)(OC)OC"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)CC(=CC(=O)OC)OP(=O)(OC)OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C9H15O8P/c1-13-8(10)5-7(6-9(11)14-2)17-18(12,15-3)16-4/h5H,6H2,1-4H3"
      ],
      "attested_by": {
        "InChI=1S/C9H15O8P/c1-13-8(10)5-7(6-9(11)14-2)17-18(12,15-3)16-4/h5H,6H2,1-4H3": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
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          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "3-dimethoxyphosphoryloxy-2-pentenedioic acid dimethyl ester",
        "3-dimethoxyphosphoryloxypent-2-enedioic acid dimethyl ester",
        "dimethyl 3-dimethoxyphosphoryloxypent-2-enedioate"
      ],
      "attested_by": {
        "3-dimethoxyphosphoryloxy-2-pentenedioic acid dimethyl ester": [
          "enrich_references.pubchem_semantic"
        ],
        "3-dimethoxyphosphoryloxypent-2-enedioic acid dimethyl ester": [
          "enrich_references.pubchem_semantic"
        ],
        "dimethyl 3-dimethoxyphosphoryloxypent-2-enedioate": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        282.185
      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)CC(=CC(=O)OC)OP(=O)(OC)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)CC(=CC(=O)OC)OP(=O)(OC)OC"
          ]
        }
      ],
      "attested_by": {
        "282.185": [
          "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": [
        282.050454
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)CC(=CC(=O)OC)OP(=O)(OC)OC"
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        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "282.050454": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=122-10-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[122-10-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID3041875",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:31199;CAS:122-10-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[122-10-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/31199",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[122-10-1]"
      }
    },
    {
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      "provenance": {
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        "prov:hadPrimarySource": [
          "CID:31199;CAS:122-10-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[122-10-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0e6a1c8d-3f3e-4abb-a368-e85b0fcb05f8",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "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": {
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        "122-10-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=122-10-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=122-10-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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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/NeutralMolecule"
  ]
}

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