Consensus flow list

Diallate

fo-d7f71277515729e3

Identity

Type
Neutral molecule
CAS
2303-16-4
EC
218-961-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Diallate

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SPANOECCGNXGNR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3
IUPAC name chemrof:IUPAC_name S-(2,3-Dichloroallyl) diisopropylthiocarbamate
Molecular formula chemrof:molecular_formula C10H17Cl2NOS
Molecular mass chemrof:molecular_mass 270.225
Monoisotopic mass chemrof:monoisotopic_mass 269.040791
SMILES string chemrof:smiles_string CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C

Known URLs

5

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=2303-16-4 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2020391 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3185536 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/28700 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q61637544 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
1f31247b-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
fe0acd60-3ddc-11dd-9f16-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
ef9462d7-35b2-42eb-8364-0aadd775fa4e Environmental → Air → Indoor EF 3.1 kg 4
fe0acd60-3ddc-11dd-9f15-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-9f17-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
fe0acd60-3ddc-11dd-9f14-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
fe0acd60-3ddc-11dd-9f12-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
fe0acd60-3ddc-11dd-9f1b-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
ef26c373bd2c4f68c1a7fd001a36930cf2eb9972 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
fe0acd60-3ddc-11dd-9f13-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
fe0acd60-3ddc-11dd-9f19-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-9f1c-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
fe0acd60-3ddc-11dd-9f18-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
fe0acd60-3ddc-11dd-9f1a-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-d7f71277515729e3",
  "prefLabel": [
    {
      "@value": "Diallate",
      "@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": "2,3-DCDT",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2303-16-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2303-16-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,3-Dichloroallyl N,N-diisopropylthiolcarbamate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2303-16-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2303-16-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Avadex",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2303-16-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2303-16-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbamic acid, diisopropylthio-, S-(2,3-dichloroallyl) ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2303-16-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2303-16-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbamothioic acid, bis(1-methylethyl)-, S-(2,3-dichloro-2-propenyl) ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2303-16-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2303-16-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbamothioic acid, N,N-bis(1-methylethyl)-, S-(2,3-dichloro-2-propen-1-yl) ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2303-16-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2303-16-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "DATC",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2303-16-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2303-16-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Di-allate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_82216"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "S-(2,3-Dichloroallyl) diisopropylthiocarbamate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2303-16-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2303-16-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H17Cl2NOS"
      ],
      "attested_by": {
        "C10H17Cl2NOS": [
          "enrich_references.commonchemistry_semantic",
          "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:28700"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.commonchemistry_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CAS:2303-16-4"
          ],
          "prov:wasDerivedFrom": "commonchemistry.molecularFormula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "SPANOECCGNXGNR-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "SPANOECCGNXGNR-UHFFFAOYSA-N": [
          "enrich_references.commonchemistry_semantic",
          "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:28700"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.commonchemistry_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CAS:2303-16-4"
          ],
          "prov:wasDerivedFrom": "commonchemistry.inchiKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "S-(2,3-Dichloroallyl) diisopropylthiocarbamate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C"
          ]
        }
      ],
      "attested_by": {
        "CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "S-(2,3-Dichloroallyl) diisopropylthiocarbamate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "S-(2,3-Dichloroallyl) diisopropylthiocarbamate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "S-(2,3-Dichloroallyl) diisopropylthiocarbamate"
        ]
      },
      "attested_by": {
        "S-(2,3-Dichloroallyl) diisopropylthiocarbamate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        270.225
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C"
          ]
        }
      ],
      "attested_by": {
        "270.225": [
          "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": [
        269.040791
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C"
          ]
        }
      ],
      "attested_by": {
        "269.040791": [
          "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=2303-16-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:28700;CAS:2303-16-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2303-16-4]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID2020391",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:28700;CAS:2303-16-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2303-16-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/28700",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:28700;CAS:2303-16-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[2303-16-4]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3185536",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:28700;CAS:2303-16-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2303-16-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q61637544",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:28700;CAS:2303-16-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2303-16-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1f31247b-6556-11dd-ad8b-0800200c9a66",
    "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": [
        "2303-16-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=2303-16-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=2303-16-4"
        }
      ],
      "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": [
        "218-961-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=218-961-1"
      ],
      "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.