Consensus flow list

Identity

Type
Neutral molecule
CAS
603-86-1
EC
210-061-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-chloro-6-nitrophenol

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ICCYFVWQNFMENX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H4ClNO3/c7-4-2-1-3-5(6(4)9)8(10)11/h1-3,9H
IUPAC name chemrof:IUPAC_name 2-chloro-6-nitrophenol
Molecular formula chemrof:molecular_formula C6H4ClNO3
Molecular mass chemrof:molecular_mass 173.555
Monoisotopic mass chemrof:monoisotopic_mass 172.987971
SMILES string chemrof:smiles_string O=[N+]([O-])c1cccc(Cl)c1O

Known URLs

7

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=603-86-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.147 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8060535 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=28581 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J27.343K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11784 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72455882 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
551c1d64-611d-43cc-a230-244e4fdac0ef Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7e1e1770-c21e-48d3-bf10-848205b98366 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
3f032bdc-b1c1-41c1-9c2a-9d219c44d496 Environmental → Air → Indoor EF 3.1 kg 2
12af0c07-e3e1-4a97-bd5f-60ee142a2815 Environmental → Air → Long-term EF 3.1 kg 0
d70e0dee-b8bd-4af4-9ac7-e7de4486ae14 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e72b63a5-0c99-458a-94ce-3ca2e80676db Environmental → Air → Unknown EF 3.1 kg 2
feba8d16-bff3-4be8-904f-fb97826e9afc Environmental → Ground → Agricultural EF 3.1 kg 2
79168e99-1f49-462c-bc1a-ecbed787bae8 Environmental → Ground → Non-agricultural EF 3.1 kg 2
23545667-813c-4c78-9c62-c104c693bf25 Environmental → Ground → Unknown EF 3.1 kg 2
f46257a9-2bc8-4078-9a2a-1cf88b0a95b3 Environmental → Water → Long-term EF 3.1 kg 0
d5badfbf-b1fd-4226-8663-1525420117b6 Environmental → Water → Ocean EF 3.1 kg 2
38a5f83c-55a5-4ac7-9069-8c657999c7ab Environmental → Water → Surface water EF 3.1 kg 2
97941cfa-9fd4-47f4-91d9-058563fc03ce 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-b9e61ec9a9d814e5",
  "prefLabel": [
    {
      "@value": "2-chloro-6-nitrophenol",
      "@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": "6-Chloro-2-nitrophenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:603-86-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=603-86-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, 2-chloro-6-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:603-86-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=603-86-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6H4ClNO3"
      ],
      "attested_by": {
        "C6H4ClNO3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "O=[N+]([O-])c1cccc(Cl)c1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
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      "rdfs:label": "InChIKey",
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
        "O=[N+]([O-])c1cccc(Cl)c1O"
      ],
      "provenance": [
        {
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        },
        {
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          "prov:hadPrimarySource": [
            "O=[N+]([O-])c1cccc(Cl)c1O"
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        }
      ],
      "attested_by": {
        "O=[N+]([O-])c1cccc(Cl)c1O": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      ],
      "provenance": [
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        {
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          ]
        }
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
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      },
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C(=C1)Cl)O)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=[N+]([O-])c1cccc(Cl)c1O"
          ]
        }
      ],
      "attested_by": {
        "173.555": [
          "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": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C(=C1)Cl)O)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=[N+]([O-])c1cccc(Cl)c1O"
          ]
        }
      ],
      "attested_by": {
        "172.987971": [
          "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=J27.343K",
      "provenance": {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "12af0c07-e3e1-4a97-bd5f-60ee142a2815",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
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      "types": [
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      "provenance": {
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  },
  "classifications": {
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      ],
      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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