Consensus flow list

Identity

Type
Neutral molecule
CAS
527-20-8
EC
208-410-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Pentachloroaniline

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KHCZSJXTDDHLGJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H2Cl5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2
IUPAC name chemrof:IUPAC_name Pentachloroaniline
Molecular formula chemrof:molecular_formula C6H2Cl5N
Molecular mass chemrof:molecular_mass 265.354
Monoisotopic mass chemrof:monoisotopic_mass 262.862987
SMILES string chemrof:smiles_string Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

Known URLs

10

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=527-20-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.647 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4037584 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=49579 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1904605 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/UW5QVL647I enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.583K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10693 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27291304 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Pentachloroaniline enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1e1cf4f5-c995-41e6-b05d-161dfc0ac2ab Environmental → Air → Aircraft cruise height EF 3.1 kg 2
b438e7ea-c85f-418a-b3a2-39aa3e5dc323 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
7663fb3d-2934-4551-888a-2f45b02a23cf Environmental → Air → Indoor EF 3.1 kg 2
1e6b303a-01c0-4257-9164-7a757fd235d9 Environmental → Air → Long-term EF 3.1 kg 0
3164c9c9-1b6c-4867-9262-bd967336d365 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
1c018c77-a5f2-43d9-a9da-d37c515e9aaa Environmental → Air → Unknown EF 3.1 kg 2
971c4eed-6c4b-4fd6-9cfd-cd07630c1af8 Environmental → Ground → Agricultural EF 3.1 kg 2
123c0fd0-5341-4103-b979-fe3d98591765 Environmental → Ground → Non-agricultural EF 3.1 kg 2
a7070128-f54c-4bd4-b30a-32b916e6c65f Environmental → Ground → Unknown EF 3.1 kg 2
89586af2-5a63-4ec1-87a4-1a6bb98b2066 Environmental → Water → Long-term EF 3.1 kg 0
1f24203d-9588-4247-8f37-743196e321a2 Environmental → Water → Ocean EF 3.1 kg 2
f9b6e031-967c-4f3c-b84a-28fa066202f6 Environmental → Water → Surface water EF 3.1 kg 2
7ab13a85-2a96-410a-9eb1-b9b8ab68e764 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-b8bdf495384c789f",
  "prefLabel": [
    {
      "@value": "Pentachloroaniline",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,3,4,5,6-Pentachloroaniline",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=527-20-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,3,4,5,6-Pentachlorobenzenamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=527-20-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aniline, 2,3,4,5,6-pentachloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=527-20-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aniline, pentachloro-",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenamine, 2,3,4,5,6-pentachloro-",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pentachloroaminobenzene",
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    "https://w3id.org/chemrof/monoisotopic_mass": {
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}

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