Consensus flow list

Identity

Type
Chemical salt
CAS
8027-00-7
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Dilan

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MMYDYCZGYQOGRJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H15Cl2NO2.C15H13Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12;1-10(18(19)20)15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h3-10,15-16H,2H2,1H3;2-10,15H,1H3
IUPAC name chemrof:IUPAC_name 1-chloranyl-4-[1-(4-chlorophenyl)-2-nitro-butyl]benzene;1-chloranyl-4-[1-(4-chlorophenyl)-2-nitro-propyl]benzene, 1-chloro-4-[1-(4-chlorophenyl)-2-nitro-butyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitro-propyl]benzene, 1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene
Molecular formula chemrof:molecular_formula C31H28Cl4N2O4
Molecular mass chemrof:molecular_mass 634.387
Monoisotopic mass chemrof:monoisotopic_mass 632.080318
SMILES string chemrof:smiles_string CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]

Known URLs

3

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=8027-00-7 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8946 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/24694 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
455b3e1f-ffa2-4ca1-9f47-d9d2915289c0 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
64ffa8e8-499e-4dae-b3da-76a8ed4aee00 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
91966ede-a132-442d-bb3c-db50a93cf416 Environmental → Air → Indoor EF 3.1 kg 2
870ee403-2c14-4112-83e8-204780e72834 Environmental → Air → Long-term EF 3.1 kg 0
c4d4d218-9646-48cb-9e9e-45ca73f8e7e7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b6c421f5-f3c1-4b68-baa0-a755a053cc8b Environmental → Air → Unknown EF 3.1 kg 2
047bd8ae-694f-4d15-b2f4-c4e344958678 Environmental → Ground → Agricultural EF 3.1 kg 2
8eeb2408-ec58-4743-a1e5-3ed7d087a006 Environmental → Ground → Non-agricultural EF 3.1 kg 2
f7beac40-32b8-499f-aa3d-38bab688738d Environmental → Ground → Unknown EF 3.1 kg 2
47620e6e-2a26-48ce-96d6-83094a8cbf8f Environmental → Water → Long-term EF 3.1 kg 0
6d733978-7f66-435a-b1b2-0793cc84545c Environmental → Water → Ocean EF 3.1 kg 2
3a4bfd34-0920-438a-a7ab-69b30e620da1 Environmental → Water → Surface water EF 3.1 kg 2
657f6c67-7249-49cd-b336-7eed9c6bb2a6 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-2b2f5268d2d6b13e",
  "prefLabel": [
    {
      "@value": "Dilan",
      "@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": "Benzene, 1,1′-(2-nitrobutylidene)bis[4-chloro-, mixt. with 1,1′-(2-nitropropylidene)bis[4-chlorobenzene]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:8027-00-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=8027-00-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 1,1′-(2-nitropropylidene)bis[4-chloro-, mixt. contg.",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:8027-00-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=8027-00-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dilan (pesticide)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:8027-00-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=8027-00-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C31H28Cl4N2O4"
      ],
      "attested_by": {
        "C31H28Cl4N2O4": [
          "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:24694"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "MMYDYCZGYQOGRJ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "MMYDYCZGYQOGRJ-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:24694"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
      ],
      "attested_by": {
        "CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:24694"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C16H15Cl2NO2.C15H13Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12;1-10(18(19)20)15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h3-10,15-16H,2H2,1H3;2-10,15H,1H3"
      ],
      "attested_by": {
        "InChI=1S/C16H15Cl2NO2.C15H13Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12;1-10(18(19)20)15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h3-10,15-16H,2H2,1H3;2-10,15H,1H3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:24694"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "1-chloranyl-4-[1-(4-chlorophenyl)-2-nitro-butyl]benzene;1-chloranyl-4-[1-(4-chlorophenyl)-2-nitro-propyl]benzene",
        "1-chloro-4-[1-(4-chlorophenyl)-2-nitro-butyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitro-propyl]benzene",
        "1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene"
      ],
      "attested_by": {
        "1-chloranyl-4-[1-(4-chlorophenyl)-2-nitro-butyl]benzene;1-chloranyl-4-[1-(4-chlorophenyl)-2-nitro-propyl]benzene": [
          "enrich_references.pubchem_semantic"
        ],
        "1-chloro-4-[1-(4-chlorophenyl)-2-nitro-butyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitro-propyl]benzene": [
          "enrich_references.pubchem_semantic"
        ],
        "1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:24694"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        634.387
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "634.387": [
          "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": [
        632.080318
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "632.080318": [
          "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=8027-00-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:24694;CAS:8027-00-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[8027-00-7]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8946",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:24694;CAS:8027-00-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[8027-00-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/24694",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:24694;CAS:8027-00-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[8027-00-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "047bd8ae-694f-4d15-b2f4-c4e344958678",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "8027-00-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=8027-00-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=8027-00-7"
        }
      ],
      "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/ChemicalSalt"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.