Consensus flow list

Identity

Type
NeutralMolecule
CAS
619-15-8
EC
210-581-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2,5-dinitrotoluene

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KZBOXYKTSUUBTO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H6N2O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3
IUPAC name chemrof:IUPAC_name 2,5-dinitrotoluene
Molecular formula chemrof:molecular_formula C7H6N2O4
Molecular mass chemrof:molecular_mass 182.135
Monoisotopic mass chemrof:monoisotopic_mass 182.032757
SMILES string chemrof:smiles_string Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]

Known URLs

10

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=619-15-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.621 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1591 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8027248 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=159120 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/870KS1U6JB enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J7.041F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12075 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3454 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q22083659 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b7d00cc1-bb95-4d6f-9377-e3a15ad662e2 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
ef466382-0fbf-455c-8543-5143e7809f55 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
18dbceb9-35e5-42b5-9438-5135c0d2fb6c Environmental → Air → Indoor EF 3.1 kg 2
002d2176-0c46-4709-ab91-8e5b94c5462f Environmental → Air → Long-term EF 3.1 kg 0
e3abc452-7699-47b1-9fa1-da4156841854 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
732c8d02-5ce5-4fd9-82cf-29740128bd78 Environmental → Air → Unknown EF 3.1 kg 2
f1c89788-e9e9-4890-a87a-5a95878ecd6e Environmental → Ground → Agricultural EF 3.1 kg 2
3330d119-0dab-4a19-90d9-356682d21e17 Environmental → Ground → Non-agricultural EF 3.1 kg 2
88317aa3-e519-4929-b199-4cbcddfa507d Environmental → Ground → Unknown EF 3.1 kg 2
5cb963e4-bf6c-48da-b796-395698c550c5 Environmental → Water → Long-term EF 3.1 kg 0
01833550-7dd2-41d5-a9ea-4f321156e504 Environmental → Water → Ocean EF 3.1 kg 2
8d6135c3-69c4-4c77-856f-f8045bb8bc15 Environmental → Water → Surface water EF 3.1 kg 2
3bbc055d-a3b3-4d53-98ae-6263489eb0ce Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-b3ccb1a541d6b2a5",
  "prefLabel": [
    {
      "@value": "2,5-dinitrotoluene",
      "@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": "1-Methyl-2,5-dinitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:619-15-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=619-15-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,5-DNT",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:619-15-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=619-15-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methyl-1,4-dinitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:619-15-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=619-15-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methyl-1,4-dinitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:619-15-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=619-15-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 2-methyl-1,4-dinitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:619-15-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=619-15-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Toluene, 2,5-dinitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:619-15-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=619-15-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H6N2O4"
      ],
      "attested_by": {
        "C7H6N2O4": [
          "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:12075"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "KZBOXYKTSUUBTO-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "KZBOXYKTSUUBTO-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:12075"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2,5-dinitrotoluene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H6N2O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2,5-dinitrotoluene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H6N2O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2,5-dinitrotoluene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2,5-dinitrotoluene"
        ]
      },
      "attested_by": {
        "2,5-dinitrotoluene": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        182.135
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C(C=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "182.135": [
          "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": [
        182.032757
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C(C=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "182.032757": [
          "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=J7.041F",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12075;CAS:619-15-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-15-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.009.621",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12075;CAS:619-15-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-15-8]"
      }
    },
    {
      "@id": "https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1591",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12075;CAS:619-15-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-15-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=619-15-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12075;CAS:619-15-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-15-8]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID8027248",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12075;CAS:619-15-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-15-8]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=159120",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12075;CAS:619-15-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-15-8]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/870KS1U6JB",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12075;CAS:619-15-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-15-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/12075",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12075;CAS:619-15-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[619-15-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#3454",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12075;CAS:619-15-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-15-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q22083659",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12075;CAS:619-15-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[619-15-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "002d2176-0c46-4709-ab91-8e5b94c5462f",
    "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": [
        "619-15-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=619-15-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=619-15-8"
        }
      ],
      "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": [
        "210-581-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=210-581-4"
      ],
      "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.