Consensus flow list

Identity

Type
Neutral molecule
CAS
5401-94-5
EC
226-451-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 5-nitroindazole

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WSGURAYTCUVDQL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)
IUPAC name chemrof:IUPAC_name 5-nitroindazole
Molecular formula chemrof:molecular_formula C7H5N3O2
Molecular mass chemrof:molecular_mass 163.136
Monoisotopic mass chemrof:monoisotopic_mass 163.038176
SMILES string chemrof:smiles_string O=[N+]([O-])c1ccc2[nH]ncc2c1

Known URLs

12

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=5401-94-5 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.024.046 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5049316 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB04534 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5032 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL165372 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/235Y7P37ZD enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.232B enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=148978 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL165372 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/21501 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27253724 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
bb3946b3-c336-4c02-93ca-f3c6379f958b Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e706c147-79c1-40f7-849c-ffda55440027 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
d27eeb64-2134-418b-ac30-23be5b5b151a Environmental → Air → Indoor EF 3.1 kg 2
5f95dbbe-ec21-40c9-928c-4ef3c8647552 Environmental → Air → Long-term EF 3.1 kg 0
6a7b13f7-0940-4c98-9a3a-24b2b2bf0598 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ad15ab8f-85de-4352-9e6f-af54487cf8b9 Environmental → Air → Unknown EF 3.1 kg 2
81e7d2df-50d4-4cb2-836f-7a1608dd5c7d Environmental → Ground → Agricultural EF 3.1 kg 2
d49301ff-72fc-4f71-a9da-60e2c455c09f Environmental → Ground → Non-agricultural EF 3.1 kg 2
2bf50056-8fae-49c7-ab67-c75c2636caae Environmental → Ground → Unknown EF 3.1 kg 2
10baa038-8758-45ad-a58c-8a4ff66f8916 Environmental → Water → Long-term EF 3.1 kg 0
3577cf5c-532f-4f47-832f-7ee2faea938d Environmental → Water → Ocean EF 3.1 kg 2
f0062e70-0cc9-4635-91b9-b91b69ba0713 Environmental → Water → Surface water EF 3.1 kg 2
708389c6-bef1-4767-99ac-1f8effabb15d 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-49f64eaf3663eeb4",
  "prefLabel": [
    {
      "@value": "5-nitroindazole",
      "@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": "1H-Indazole, 5-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5401-94-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5401-94-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Nitro-1H-benzopyrazole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5401-94-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Nitro-1H-indazole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Indazole, 5-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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  "properties": {
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      "rdfs:label": "Molecular mass",
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      "provenance": [
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      ],
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      ],
      "attested_by": {
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  },
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}

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