Consensus flow list

Methyl 4-chloro-2-nitrobenzoate

fo-7a617dad6262deaf

Identity

Type
Neutral molecule
CAS
42087-80-9
EC
255-654-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Methyl 4-chloro-2-nitrobenzoate

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JWOSXVMUUBWGOL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3
IUPAC name chemrof:IUPAC_name Methyl 4-chloro-2-nitrobenzoate
Molecular formula chemrof:molecular_formula C8H6ClNO4
Molecular mass chemrof:molecular_mass 215.592
Monoisotopic mass chemrof:monoisotopic_mass 214.998535
SMILES string chemrof:smiles_string COC(=O)c1ccc(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=42087-80-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.050.577 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9022289 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=17028 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/UCG337W522 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J208.227F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/39135 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27291020 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3e6c944e-fe28-4ebe-a253-47fd716a6e9c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
b7b57756-58e7-462e-98aa-0dcbbc241af3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e6d2883a-d1e8-4a3b-aefe-8b08d6dabc19 Environmental → Air → Indoor EF 3.1 kg 2
92b1831c-f3bb-41b2-8aef-0e2a874d8d65 Environmental → Air → Long-term EF 3.1 kg 0
42038a42-1aac-474d-9186-498605c03a8c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
9b57b86f-188f-40e0-b93e-7e118f90b7c6 Environmental → Air → Unknown EF 3.1 kg 2
4a41a9e6-51ca-434e-99ae-a97838d636b7 Environmental → Ground → Agricultural EF 3.1 kg 2
2d8e54b4-a01b-47e7-933e-28d78bb960d7 Environmental → Ground → Non-agricultural EF 3.1 kg 2
ebcb06bd-f6fd-42af-b118-39de1e9ca3b1 Environmental → Ground → Unknown EF 3.1 kg 2
bd57206f-b286-4ad8-b90e-37b3e4ff03e1 Environmental → Water → Long-term EF 3.1 kg 0
5eeafe06-d8d3-4799-8c9f-f85697a7baf8 Environmental → Water → Ocean EF 3.1 kg 2
43fd01b8-5cc3-41fd-9b48-5050e657268d Environmental → Water → Surface water EF 3.1 kg 2
32f91b98-b376-4a6b-8b55-f87b3ac6b5b6 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-7a617dad6262deaf",
  "prefLabel": [
    {
      "@value": "Methyl 4-chloro-2-nitrobenzoate",
      "@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-Nitro-4-chlorobenzoic acid methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:42087-80-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=42087-80-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Chloro-2-nitrobenzoic acid methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:42087-80-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=42087-80-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzoic acid, 4-chloro-2-nitro-, methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:42087-80-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=42087-80-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl 2-nitro-4-chlorobenzoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:42087-80-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=42087-80-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H6ClNO4"
      ],
      "attested_by": {
        "C8H6ClNO4": [
          "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:39135"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "JWOSXVMUUBWGOL-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "JWOSXVMUUBWGOL-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:39135"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Methyl 4-chloro-2-nitrobenzoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "COC(=O)c1ccc(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/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Methyl 4-chloro-2-nitrobenzoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(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": [
        "Methyl 4-chloro-2-nitrobenzoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Methyl 4-chloro-2-nitrobenzoate"
        ]
      },
      "attested_by": {
        "Methyl 4-chloro-2-nitrobenzoate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        215.592
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "215.592": [
          "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": [
        214.998535
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "214.998535": [
          "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=J208.227F",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:39135;CAS:42087-80-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[42087-80-9]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.050.577",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:39135;CAS:42087-80-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[42087-80-9]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=42087-80-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:39135;CAS:42087-80-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[42087-80-9]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID9022289",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:39135;CAS:42087-80-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[42087-80-9]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=17028",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:39135;CAS:42087-80-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[42087-80-9]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/UCG337W522",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:39135;CAS:42087-80-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[42087-80-9]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/39135",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:39135;CAS:42087-80-9"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[42087-80-9]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27291020",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:39135;CAS:42087-80-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[42087-80-9]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "2d8e54b4-a01b-47e7-933e-28d78bb960d7",
    "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": [
        "42087-80-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=42087-80-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=42087-80-9"
        }
      ],
      "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": [
        "255-654-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=255-654-1"
      ],
      "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.