Consensus flow list

Identity

Type
Neutral molecule
CAS
122-78-1
EC
204-574-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Phenylacetaldehyde

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string DTUQWGWMVIHBKE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
IUPAC name chemrof:IUPAC_name Phenylacetaldehyde
Molecular formula chemrof:molecular_formula C8H8O
Molecular mass chemrof:molecular_mass 120.151
Monoisotopic mass chemrof:monoisotopic_mass 120.05751, 120.057515
SMILES string chemrof:smiles_string O=CCc1ccccc1

Known URLs

31

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=122-78-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16424 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.159 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3021483 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB02178 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB02178 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=406309 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1233464 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/phenylacetaldehyde enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/U8J5PLW9MR enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0006236 enrich_references.chebi_xrefs
hts.usitc.gov https://hts.usitc.gov/search?query=2912.29.10.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.494E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C00601 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C00601 enrich_references.pubchem_identifier_url
knapsack knapsack:C00007535 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=21519 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=38835 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=PHENYLACETALDEHYDE enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:HY1 enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1233464 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/998 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/14698165 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16557466 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18954073 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21495722 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21627324 enrich_references.chebi_xrefs
reaxys reaxys:385791 enrich_references.chebi_xrefs
umbbd.compound umbbd.compound:c0210 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q424998 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Phenylacetaldehyde enrich_references.chebi_xrefs

Elementary flows

12
Flow Context Source Unit CFs
f2157180-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
4d9a8790-3ddd-11dd-9bb1-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
4d9a8790-3ddd-11dd-9bb0-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9bb2-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
4d9a8790-3ddd-11dd-9baf-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 0
f215717e-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 0
f2157181-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 0
f2157183-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 0
f2157185-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
f2157182-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 0
f215717f-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 0
f2157184-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-96bb14d4cfbfa23d",
  "prefLabel": [
    {
      "@value": "Phenylacetaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Oxo-2-phenylethane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_16424"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-phenylacetaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Phenylethanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_16424"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Acetaldehyde, phenyl-",
      "@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=122-78-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "alpha-phenylacetaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_16424"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "alpha-Tolualdehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_16424"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "alpha-toluic aldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Benzacetaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Benzeneacetaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Benzylcarboxaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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    },
    {
      "@value": "Hyacinthin",
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    },
    {
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    },
    {
      "@value": "Phenylacetic aldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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      }
    },
    {
      "@value": "Phenylethanal",
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    },
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "α-Phenylacetaldehyde",
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    },
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  "properties": {
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      "attested_by": {
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      "rdfs:label": "Molecular formula",
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    },
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  },
  "references": [
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