Consensus flow list

Identity

Type
NeutralMolecule
CAS
93-17-4
EC
202-225-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for (3,4-dimethoxyphenyl)acetonitrile

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ASLSUMISAQDOOB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3
IUPAC name chemrof:IUPAC_name (3,4-dimethoxyphenyl)acetonitrile
Molecular formula chemrof:molecular_formula C10H11NO2
Molecular mass chemrof:molecular_mass 177.203
Monoisotopic mass chemrof:monoisotopic_mass 177.078979
SMILES string chemrof:smiles_string COc1ccc(CC#N)cc1OC

Known URLs

8

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=93-17-4 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.024 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID30239220 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6324 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/62C8S706SP enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J31.172C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/66727 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27263471 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
122677dc-9ba1-4c51-a210-8a5da6e3887e Environmental → Air → Aircraft cruise height EF 3.1 kg 2
05c752f5-edb4-4d6c-8cbc-8764a9e46a23 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
2b621287-8207-4f67-aeb0-f769698be723 Environmental → Air → Indoor EF 3.1 kg 2
b0356c75-5091-47f1-ab74-14bf02c5ff5d Environmental → Air → Long-term EF 3.1 kg 0
7c0cfca4-7667-4121-980d-b854096dc4d5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fb20e090-53f9-4b50-8a0c-b0f1646064c6 Environmental → Air → Unknown EF 3.1 kg 2
b94083b9-f3fb-4cb4-a83b-beecd3d897e1 Environmental → Ground → Agricultural EF 3.1 kg 2
ab20f128-a9ba-486e-81cd-26e1d5779401 Environmental → Ground → Non-agricultural EF 3.1 kg 2
5a16540c-b706-4dbb-b5ee-5ffdb3b75f33 Environmental → Ground → Unknown EF 3.1 kg 2
89d438e3-d9e5-4cdb-8ecf-6c05dbecb6cd Environmental → Water → Long-term EF 3.1 kg 0
3d181aa7-9cfe-441d-b329-3c6039585eee Environmental → Water → Ocean EF 3.1 kg 2
9f50ea32-3187-4e16-bf95-62bcab91ecf1 Environmental → Water → Surface water EF 3.1 kg 2
e6ae6a8d-d144-458f-a9ae-1f3d47be6c96 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-3331adc639bdf5d7",
  "prefLabel": [
    {
      "@value": "(3,4-dimethoxyphenyl)acetonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-(3,4-Dimethoxyphenyl)acetonitrile",
      "@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=93-17-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,4-Dimethoxybenzeneacetonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=93-17-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,4-Dimethoxybenzyl cyanide",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,4-Methyleneoxyphenyl acetonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetonitrile, (3,4-dimethoxyphenyl)-",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzeneacetonitrile, 3,4-dimethoxy-",
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    },
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      "@value": "Homoveratronitrile",
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    },
    {
      "@value": "Veratryl cyanide",
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  },
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}

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