Brightway Flows 1.0
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4,6-dichloropyrimidine

fo-6a453f5cee661085

Identity

Type
Neutral molecule
CAS
1193-21-1
EC
214-770-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 4,6-dichloropyrimidine

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XJPZKYIHCLDXST-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H2Cl2N2/c5-3-1-4(6)8-2-7-3/h1-2H
IUPAC name chemrof:IUPAC_name 4,6-dichloropyrimidine
Molecular formula chemrof:molecular_formula C4H2Cl2N2
Molecular mass chemrof:molecular_mass 148.98
Monoisotopic mass chemrof:monoisotopic_mass 147.959503
SMILES string chemrof:smiles_string Clc1cc(Cl)ncn1

Known URLs

9

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=1193-21-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.013.428 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10152403 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=37530 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1992013 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/TTE9SA8H44 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J865F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/70943 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q72468052 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
216c44cd-af28-4d99-a4f9-d4120f1286af Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0f74db62-d907-4074-b94d-30fcee3ee0fa Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
4c084d15-e4f1-4b2e-8035-260425a47d58 Environmental → Air → Indoor EF 3.1 kg 2
5b1a278a-a372-4a41-aed6-be3f398a2107 Environmental → Air → Long-term EF 3.1 kg 0
87388685-ceac-4e8b-a70f-0dae829550aa Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
91a64b6e-1155-4bfc-b51d-c6630be70462 Environmental → Air → Unknown EF 3.1 kg 2
0548c99c-dcea-47cc-beb1-5fe6fdde46e1 Environmental → Ground → Agricultural EF 3.1 kg 2
bf129f9b-3886-4484-a16f-878239ff87b9 Environmental → Ground → Non-agricultural EF 3.1 kg 2
44a1c935-c4d1-469d-b642-6293f3b76796 Environmental → Ground → Unknown EF 3.1 kg 2
f5025979-3d99-4327-880d-13397ca32b4d Environmental → Water → Long-term EF 3.1 kg 0
3bbaeef1-a945-4aa5-aef8-6090d693a980 Environmental → Water → Ocean EF 3.1 kg 2
09417c57-792b-40c6-b98c-afddc4f255a9 Environmental → Water → Surface water EF 3.1 kg 2
90146d1d-39a7-4d1f-8553-27eacaa3bb47 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-6a453f5cee661085",
  "prefLabel": [
    {
      "@value": "4,6-dichloropyrimidine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Pyrimidine, 4,6-dichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:1193-21-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1193-21-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C4H2Cl2N2"
      ],
      "attested_by": {
        "C4H2Cl2N2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasAttributedTo": "brightway-flows",
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Clc1cc(Cl)ncn1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "XJPZKYIHCLDXST-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "XJPZKYIHCLDXST-UHFFFAOYSA-N": [
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        {
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "provenance": [
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C4H2Cl2N2/c5-3-1-4(6)8-2-7-3/h1-2H"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
            "4,6-dichloropyrimidine"
          ]
        },
        {
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          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Clc1cc(Cl)ncn1"
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      ],
      "attested_by": {
        "InChI=1S/C4H2Cl2N2/c5-3-1-4(6)8-2-7-3/h1-2H": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "4,6-dichloropyrimidine"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        148.98
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1=C(N=CN=C1Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
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        ]
      },
      "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": [
        147.959503
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "Clc1cc(Cl)ncn1"
          ]
        }
      ],
      "attested_by": {
        "147.959503": [
          "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=J865F",
      "provenance": {
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        ],
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      }
    },
    {
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      "provenance": {
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    },
    {
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        "prov:hadPrimarySource": [
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      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID10152403",
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    },
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        "prov:wasDerivedFrom": "pubchem.by_cas[1193-21-1]"
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    {
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    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[1193-21-1]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0548c99c-dcea-47cc-beb1-5fe6fdde46e1",
    "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": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "1193-21-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1193-21-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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        }
      ],
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        "prov:wasDerivedFrom": "cas_numbers"
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    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
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      "rdfs:seeAlso": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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