Consensus flow list

O-Ethyl O-(p-(methylthio)phenyl) Methylphosphonothioate

fo-2ebc0f47968d69a9

Identity

Type
Neutral molecule
CAS
2703-13-1
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
64 across every transformer

Structure

Structure diagram for O-Ethyl O-(p-(methylthio)phenyl) Methylphosphonothioate

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LUCDVNXIIQYRLZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H15O2PS2/c1-4-11-13(2,14)12-9-5-7-10(15-3)8-6-9/h5-8H,4H2,1-3H3
IUPAC name chemrof:IUPAC_name O-Ethyl O-(p-(methylthio)phenyl) Methylphosphonothioate, O-ethyl O-(p-(methylthio)phenyl) Methylphosphonothioate
Molecular formula chemrof:molecular_formula C10H15O2PS2
Molecular mass chemrof:molecular_mass 262.336
Monoisotopic mass chemrof:monoisotopic_mass 262.025108
SMILES string chemrof:smiles_string CCOP(C)(=S)Oc1ccc(SC)cc1

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=2703-13-1 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0042240 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/48ZVC11JGJ enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.581.707K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/17612 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3018 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q4834698 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/BAY-29952 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
cf83cfdc-7df0-4afb-8e53-b593bbea2b1b Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0d8977c6-fa7f-4286-b7b8-a9de8f541e5c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
2f2947b0-e09d-4761-b12a-d9da6157beca Environmental → Air → Indoor EF 3.1 kg 2
3f0de5d2-5148-433f-8578-386ab0ee1170 Environmental → Air → Long-term EF 3.1 kg 0
3a33e229-a968-47d8-8775-f3cb32531620 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ab6501e6-764d-48cf-ae8a-f5805abcf474 Environmental → Air → Unknown EF 3.1 kg 2
aa1acd1f-972d-453a-abeb-0154a7745236 Environmental → Ground → Agricultural EF 3.1 kg 2
c374da24-1983-4538-a138-d294053bde1b Environmental → Ground → Non-agricultural EF 3.1 kg 2
36752e0a-e20b-4500-845f-b6120ef76c88 Environmental → Ground → Unknown EF 3.1 kg 2
1215b834-1dad-42f4-8bf8-35eaf1339d80 Environmental → Water → Long-term EF 3.1 kg 0
07debc24-83f1-4fc6-97ea-7f498486dea1 Environmental → Water → Ocean EF 3.1 kg 2
e9b950b3-c005-4ddc-af98-23f2f1c9de40 Environmental → Water → Surface water EF 3.1 kg 2
6d55d2d0-809c-48b8-a020-d9917276e9e4 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (64 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-2ebc0f47968d69a9",
  "prefLabel": [
    {
      "@value": "O-Ethyl O-(p-(methylthio)phenyl) Methylphosphonothioate",
      "@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": "Bayer 29,952",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2703-13-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2703-13-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "ENT 25,612",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2703-13-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2703-13-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphonothioic acid, methyl-, O-ethyl O-[4-(methylthio)phenyl] ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2703-13-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2703-13-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphonothioic acid, methyl-, O-ethyl O-[p-(methylthio)phenyl] ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2703-13-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2703-13-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H15O2PS2"
      ],
      "attested_by": {
        "C10H15O2PS2": [
          "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:17612"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(C)(=S)Oc1ccc(SC)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "LUCDVNXIIQYRLZ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "LUCDVNXIIQYRLZ-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:17612"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(C)(=S)Oc1ccc(SC)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCOP(C)(=S)Oc1ccc(SC)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O-Ethyl O-(p-(methylthio)phenyl) Methylphosphonothioate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(C)(=S)Oc1ccc(SC)cc1"
          ]
        },
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O-ethyl O-(p-(methylthio)phenyl) Methylphosphonothioate"
          ]
        }
      ],
      "attested_by": {
        "CCOP(C)(=S)Oc1ccc(SC)cc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H15O2PS2/c1-4-11-13(2,14)12-9-5-7-10(15-3)8-6-9/h5-8H,4H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O-Ethyl O-(p-(methylthio)phenyl) Methylphosphonothioate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(C)(=S)Oc1ccc(SC)cc1"
          ]
        },
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O-ethyl O-(p-(methylthio)phenyl) Methylphosphonothioate"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H15O2PS2/c1-4-11-13(2,14)12-9-5-7-10(15-3)8-6-9/h5-8H,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": [
        "O-Ethyl O-(p-(methylthio)phenyl) Methylphosphonothioate",
        "O-ethyl O-(p-(methylthio)phenyl) Methylphosphonothioate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "O-Ethyl O-(p-(methylthio)phenyl) Methylphosphonothioate",
          "O-ethyl O-(p-(methylthio)phenyl) Methylphosphonothioate"
        ]
      },
      "attested_by": {
        "O-Ethyl O-(p-(methylthio)phenyl) Methylphosphonothioate": [
          "opsin_iupac"
        ],
        "O-ethyl O-(p-(methylthio)phenyl) Methylphosphonothioate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        262.336
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(=S)(C)OC1=CC=C(C=C1)SC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(C)(=S)Oc1ccc(SC)cc1"
          ]
        }
      ],
      "attested_by": {
        "262.336": [
          "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": [
        262.025108
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(=S)(C)OC1=CC=C(C=C1)SC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(C)(=S)Oc1ccc(SC)cc1"
          ]
        }
      ],
      "attested_by": {
        "262.025108": [
          "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=J1.581.707K",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17612;CAS:2703-13-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2703-13-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=2703-13-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2703-13-1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID0042240",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17612;CAS:2703-13-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2703-13-1]"
      }
    },
    {
      "@id": "https://en.wikipedia.org/wiki/BAY-29952",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17612;CAS:2703-13-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2703-13-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/48ZVC11JGJ",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17612;CAS:2703-13-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2703-13-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/17612",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17612;CAS:2703-13-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[2703-13-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#3018",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17612;CAS:2703-13-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2703-13-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q4834698",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17612;CAS:2703-13-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2703-13-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "07debc24-83f1-4fc6-97ea-7f498486dea1",
    "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": [
        "2703-13-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=2703-13-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=2703-13-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_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.