Consensus flow list

Identity

Type
Neutral molecule
CAS
578-54-1
EC
209-424-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-ethylaniline

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MLPVBIWIRCKMJV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3
IUPAC name chemrof:IUPAC_name 2-ethylaniline
Molecular formula chemrof:molecular_formula C8H11N
Molecular mass chemrof:molecular_mass 121.183
Monoisotopic mass chemrof:monoisotopic_mass 121.089149
SMILES string chemrof:smiles_string CCc1ccccc1N

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=116267-92-6 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=578-54-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.008.569 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0042242 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=62014 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3185556 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GR557N47K6 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0245117 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J28.429G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11357 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2273 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q16322539 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c9f72260-3962-4ddd-b4e6-6c81232405b8 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2461e76f-0e1f-487e-a31b-45b6db9b7ca1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8e6bd2d4-0fbd-4ddf-8718-8d9bc47ffd3b Environmental → Air → Indoor EF 3.1 kg 2
0facec0a-4c95-43b0-a942-3de352932a4c Environmental → Air → Long-term EF 3.1 kg 0
865e6348-4a9b-4d93-992f-3ef27cbf59de Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4f032fe1-9b5f-42c6-b052-aca279872f67 Environmental → Air → Unknown EF 3.1 kg 2
01cebe01-3f81-48bc-95b0-cf49a54e3d7d Environmental → Ground → Agricultural EF 3.1 kg 2
e5240a75-f76b-4d68-910f-0bdb214b1d16 Environmental → Ground → Non-agricultural EF 3.1 kg 2
5d1b601e-b7a8-41e0-b31a-a839f089f0f9 Environmental → Ground → Unknown EF 3.1 kg 2
eee88839-5a4d-4793-9260-9399ed0ffa10 Environmental → Water → Long-term EF 3.1 kg 0
8cfb8151-cb70-4e0f-a38b-4d3f08eddb54 Environmental → Water → Ocean EF 3.1 kg 2
cb4da40e-54e5-42e0-9f18-d7a837a4c681 Environmental → Water → Surface water EF 3.1 kg 2
eb850dac-ddeb-4777-92a1-95a3cb58c607 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-6c88d57a616d6b49",
  "prefLabel": [
    {
      "@value": "2-ethylaniline",
      "@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-Ethylbenzenamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:578-54-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=578-54-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Ethylphenylamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:578-54-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=578-54-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aniline, o-ethyl-",
      "@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=578-54-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenamine, 2-ethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=578-54-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "o-Aminoethylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "o-Ethylaniline",
      "@language": "en",
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      "provenance": {
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    },
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    "https://w3id.org/chemrof/inchi2d_string": {
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    },
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    "https://w3id.org/chemrof/molecular_mass": {
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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",
      "@value": [
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      ],
      "attested_by": {
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      },
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    "semantic_typing": {
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}

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