Consensus flow list

Identity

Type
Neutral molecule
CAS
107-13-1
EC
203-466-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Acrylonitrile

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NLHHRLWOUZZQLW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
IUPAC name chemrof:IUPAC_name Acrylonitrile
Molecular formula chemrof:molecular_formula C3H3N
Molecular mass chemrof:molecular_mass 53.064
Monoisotopic mass chemrof:monoisotopic_mass 53.026549, 53.02655
SMILES string chemrof:smiles_string C=CC#N

Known URLs

39

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=107-13-1 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=25014-41-9 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=29436-44-0 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=50940-39-1 enrich_references.pubchem_identifier_url
cdc.gov https://www.cdc.gov/niosh-rtecs/AT501BD0.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28217 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.152 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.110.725 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0092 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5020029 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6362 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=7763 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL445612 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/MP1U0D42PE enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0247972 enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2926.10.00.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.971.960J enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.055J enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C01998 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C01998 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=51626 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C28130 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:6AC enrich_references.chebi_xrefs
ppdb ppdb:2545 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7855 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1093 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/12075111 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23043843 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24248151 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28782019 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28965700 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29217572 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29713581 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8330351 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9598299 enrich_references.chebi_xrefs
reaxys reaxys:605310 enrich_references.chebi_xrefs
umbbd.compound umbbd.compound:c0148 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q342968 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Acrylonitrile enrich_references.pubchem_identifier_url

Elementary flows

15
Flow Context Source Unit CFs
f2145ffd-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 6
08a91e70-3ddc-11dd-91b0-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 6
5d6c1715-4ef2-4944-b076-cb06332c0d72 Environmental → Air → Indoor EF 3.1 kg 6
08a91e70-3ddc-11dd-91af-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-91b1-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 6
08a91e70-3ddc-11dd-91ae-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 6
08a91e70-3ddc-11dd-91ac-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 6
08a91e70-3ddc-11dd-9df7-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 6
08a91e70-3ddc-11dd-91ad-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 6
08a91e70-3ddc-11dd-9df5-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9df8-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 6
b0391ac7cc045842ad4effc2c43c54436fa1a0c8 Environmental → Water → River bafu algorithm addition kg 0
08a91e70-3ddc-11dd-91b2-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 6
9b73b572e593b770daa18838a15ab082ab43f438 Environmental → Water → Unconfined aquifer ecoinvent algorithm addition kg 0
08a91e70-3ddc-11dd-9df6-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 6

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-7ce96e7ab1352a10",
  "prefLabel": [
    {
      "@value": "Acrylonitrile",
      "@language": "en",
      "@lang": "en",
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-propenenitrile",
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      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Acrylnitril",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Acrylon",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acrylsaeurenitril",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Acryolonitrile",
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "Carbacryl",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyanoethene",
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      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyanoethylene",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "cyanure de vinyle",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "Fumigrain",
      "@language": "en",
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    },
    {
      "@value": "MeSH ID: D000181",
      "@language": "en",
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      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "nitrile acrylique",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Propenenitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "VCN",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=107-13-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ventox",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Vinyl cyanide",
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  "properties": {
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      "rdfs:label": "Molecular formula",
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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  "references": [
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