Brightway Flows 1.0
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5-nitroindole

fo-353fc7c8bacdbeac

Identity

Type
Neutral molecule
CAS
6146-52-7
EC
228-153-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 5-nitroindole

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OZFPSOBLQZPIAV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H
IUPAC name chemrof:IUPAC_name 5-nitroindole
Molecular formula chemrof:molecular_formula C8H6N2O2
Molecular mass chemrof:molecular_mass 162.148
Monoisotopic mass chemrof:monoisotopic_mass 162.042927
SMILES string chemrof:smiles_string O=[N+]([O-])c1ccc2[nH]ccc2c1

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=6146-52-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.025.594 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80210403 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=520594 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL164651 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/O2BHX6EDBN enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.242J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/22523 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27285232 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
47ba64a2-6753-4611-99e5-e0c4e96ef64a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c2ac67e0-3fb3-41c6-a132-f9ef727a496d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
4f9428cc-b225-403e-82e1-74fcbb67a1bc Environmental → Air → Indoor EF 3.1 kg 2
f8b41d21-0a7c-4966-9f70-c1de7cc85136 Environmental → Air → Long-term EF 3.1 kg 0
ddfd5726-f90a-47d6-b055-5b0cf07b2b27 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
c28eabdf-7cbf-45ea-a732-2174b813f655 Environmental → Air → Unknown EF 3.1 kg 2
99524786-f833-4ad4-9549-387f003251cf Environmental → Ground → Agricultural EF 3.1 kg 2
5cb08fc4-18a9-4ead-9c57-9c8a69fcb8f3 Environmental → Ground → Non-agricultural EF 3.1 kg 2
aeff3316-0b82-4373-aad7-2e69ae682e17 Environmental → Ground → Unknown EF 3.1 kg 2
365f725f-c45f-4a24-834f-da19e170c428 Environmental → Water → Long-term EF 3.1 kg 0
fe2e53a5-470b-4311-9fdc-68055340916f Environmental → Water → Ocean EF 3.1 kg 2
3f531109-ad95-4472-8048-974f06bd8dc8 Environmental → Water → Surface water EF 3.1 kg 2
98cd2c1f-41b2-4e16-9465-fe14190b3852 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-353fc7c8bacdbeac",
  "prefLabel": [
    {
      "@value": "5-nitroindole",
      "@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": "1H-Indole, 5-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:6146-52-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6146-52-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Nitro-1H-indole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:6146-52-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6146-52-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Indole, 5-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "https://commonchemistry.cas.org/detail?cas_rn=6146-52-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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        "C8H6N2O2"
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      "provenance": [
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      "rdfs:label": "InChI",
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      "provenance": [
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          ]
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          "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",
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      "provenance": [
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          ]
        }
      ],
      "attested_by": {
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          "rdkit_post_consensus",
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
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  ],
  "created_from": {
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    "seed_uuid": "365f725f-c45f-4a24-834f-da19e170c428",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      ],
      "provenance": {
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  "classifications": {
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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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