Consensus flow list

Identity

Type
Neutral molecule
CAS
1122-54-9
EC
214-350-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Methyl 4-pyridyl Ketone

Alternative labels

12

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WMQUKDQWMMOHSA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3
IUPAC name chemrof:IUPAC_name Methyl 4-pyridyl Ketone
Molecular formula chemrof:molecular_formula C7H7NO
Molecular mass chemrof:molecular_mass 121.139
Monoisotopic mass chemrof:monoisotopic_mass 121.052764
SMILES string chemrof:smiles_string CC(=O)c1ccncc1

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=1122-54-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.013.047 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0022147 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=111 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL445953 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/G47437IOW7 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J41.571E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/14282 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2810 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27278737 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e01b0aab-a7ef-462f-9968-89ac9d8b3427 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e2d2fc60-7883-4cbb-9cd5-49d3b55e1dd3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
955ee534-19b2-4d90-8605-b386eda20d69 Environmental → Air → Indoor EF 3.1 kg 2
2edd9f61-a72b-4816-8ac4-2d88325b44da Environmental → Air → Long-term EF 3.1 kg 0
240baf2f-13c5-4082-86d6-c023aad1a036 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
245af252-f2f0-4f9b-89a6-981f95a16c03 Environmental → Air → Unknown EF 3.1 kg 2
d067e38c-b2bd-4d31-8f25-020b15e2beef Environmental → Ground → Agricultural EF 3.1 kg 2
12b8563d-910b-469d-b107-e3d136ebaa33 Environmental → Ground → Non-agricultural EF 3.1 kg 2
eeaeb62a-1e8f-4315-b832-632ecdce4748 Environmental → Ground → Unknown EF 3.1 kg 2
79780946-950e-4eb5-bbc8-15a6f13c3cf1 Environmental → Water → Long-term EF 3.1 kg 0
e2b27fa9-729d-4f5f-915b-3308353f5439 Environmental → Water → Ocean EF 3.1 kg 2
0bb0fc11-a5dc-48fe-a2cc-b3bc57048b6e Environmental → Water → Surface water EF 3.1 kg 2
9aba9deb-aba3-47cb-937c-6794a422cebb 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
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  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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