Consensus flow list

Identity

Type
NeutralMolecule
CAS
89-59-8
EC
201-921-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 4-chloro-2-nitrotoluene

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SQFLFRQWPBEDHM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
IUPAC name chemrof:IUPAC_name 4-chloro-2-nitrotoluene
Molecular formula chemrof:molecular_formula C7H6ClNO2
Molecular mass chemrof:molecular_mass 171.583
Monoisotopic mass chemrof:monoisotopic_mass 171.008706
SMILES string chemrof:smiles_string Cc1ccc(Cl)cc1[N+](=O)[O-]

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=89-59-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.747 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4058994 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5386 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/PR8KNC8RQW enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J59.690F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6975 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q19820040 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9b128e18-060a-4ec9-b258-7af80c825238 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7de08047-816a-424b-a1cf-90987a671f7e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c6f904ac-c821-483d-8281-1a593d99d11d Environmental → Air → Indoor EF 3.1 kg 2
a2f7d617-2262-4358-ae22-d1bb91a24838 Environmental → Air → Long-term EF 3.1 kg 0
9df8da39-4a60-480e-83a0-cc6e27fad9ce Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
531d12d7-aa26-4ece-8c3a-b31b99b5891b Environmental → Air → Unknown EF 3.1 kg 2
e09044a4-d9fc-4020-96e2-d60fcde721bc Environmental → Ground → Agricultural EF 3.1 kg 2
ff1b8288-ff04-4f1e-b2f1-147c83a9e7f1 Environmental → Ground → Non-agricultural EF 3.1 kg 2
00c9708d-7b33-4cb3-883f-db3880d236d8 Environmental → Ground → Unknown EF 3.1 kg 2
48b9df6a-a4d3-4a22-9bdc-b3aea9776319 Environmental → Water → Long-term EF 3.1 kg 0
656a42fb-9aa9-46d0-b555-b6219f4d973b Environmental → Water → Ocean EF 3.1 kg 2
077daddd-a4d0-44ea-9215-21646d61a4c0 Environmental → Water → Surface water EF 3.1 kg 2
b466c9b9-8185-4214-8716-febe52129d6d 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-ed62daabba6b0f10",
  "prefLabel": [
    {
      "@value": "4-chloro-2-nitrotoluene",
      "@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-Chloro-4-methyl-3-nitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-59-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-59-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methyl-5-chloronitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-59-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-59-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Nitro-4-chlorotoluene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-59-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-59-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Chloro-1-methyl-2-nitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-59-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-59-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Chloro-2-nitro-1-methylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-59-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-59-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 4-chloro-1-methyl-2-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-59-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-59-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "p-Chloro-o-nitrotoluene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-59-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-59-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Toluene, 4-chloro-2-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-59-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-59-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H6ClNO2"
      ],
      "attested_by": {
        "C7H6ClNO2": [
          "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:6975"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(Cl)cc1[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "SQFLFRQWPBEDHM-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "SQFLFRQWPBEDHM-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:6975"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(Cl)cc1[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Cc1ccc(Cl)cc1[N+](=O)[O-]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "4-chloro-2-nitrotoluene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(Cl)cc1[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "Cc1ccc(Cl)cc1[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/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "4-chloro-2-nitrotoluene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(Cl)cc1[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/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": [
        "4-chloro-2-nitrotoluene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "4-chloro-2-nitrotoluene"
        ]
      },
      "attested_by": {
        "4-chloro-2-nitrotoluene": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        171.583
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C(C=C(C=C1)Cl)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(Cl)cc1[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "171.583": [
          "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": [
        171.008706
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C(C=C(C=C1)Cl)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(Cl)cc1[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "171.008706": [
          "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=J59.690F",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6975;CAS:89-59-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[89-59-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.001.747",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6975;CAS:89-59-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[89-59-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=89-59-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6975;CAS:89-59-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[89-59-8]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID4058994",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6975;CAS:89-59-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[89-59-8]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5386",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6975;CAS:89-59-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[89-59-8]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/PR8KNC8RQW",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6975;CAS:89-59-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[89-59-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/6975",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6975;CAS:89-59-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[89-59-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q19820040",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6975;CAS:89-59-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[89-59-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "00c9708d-7b33-4cb3-883f-db3880d236d8",
    "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": [
        "89-59-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=89-59-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=89-59-8"
        }
      ],
      "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": [
        "201-921-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=201-921-2"
      ],
      "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.