Consensus flow list

Identity

Type
Neutral molecule
CAS
634-55-9
EC
700-172-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Ethyl 2-cyano-3-oxobutanoate

Alternative labels

5

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NWOKVFOTWMZMHL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h6H,3H2,1-2H3
IUPAC name chemrof:IUPAC_name Ethyl 2-cyano-3-oxobutanoate
Molecular formula chemrof:molecular_formula C7H9NO3
Molecular mass chemrof:molecular_mass 155.153
Monoisotopic mass chemrof:monoisotopic_mass 155.05824, 155.058243
SMILES string chemrof:smiles_string CCOC(=O)C(C#N)C(C)=O

Known URLs

9

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
beilstein beilstein:1770897 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=634-55-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51924 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.149.005 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40979569 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J396.803K enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=57970 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/136455 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27122992 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
35aa9813-d4da-4d42-9f27-19fa8b9dc9fa Environmental → Air → Aircraft cruise height EF 3.1 kg 2
99f40017-307d-4c42-aaf8-83407adda4a9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e45828a3-9315-4190-8a41-adf67b2262d4 Environmental → Air → Indoor EF 3.1 kg 2
085aab3a-cfd2-4415-8380-778a46f219a2 Environmental → Air → Long-term EF 3.1 kg 0
413cf1bb-8322-48d3-b894-6d77a5b733eb Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
bb597f5b-6630-4063-8c60-3753b99e71ca Environmental → Air → Unknown EF 3.1 kg 2
eaafb433-69b2-4a71-99d0-f17ed33a539c Environmental → Ground → Agricultural EF 3.1 kg 2
245ed1d9-2783-4615-b90a-2739e3001594 Environmental → Ground → Non-agricultural EF 3.1 kg 2
72d638f9-10f4-4ab1-afd6-169df4453c47 Environmental → Ground → Unknown EF 3.1 kg 2
3b2918d5-b776-4d82-8cb3-94407d81666f Environmental → Water → Long-term EF 3.1 kg 0
d40b41e4-f24d-43de-a89b-e0289fee1baf Environmental → Water → Ocean EF 3.1 kg 2
3d335b3c-ca99-46c4-aa41-2065e42eebd7 Environmental → Water → Surface water EF 3.1 kg 2
0becc699-6f8f-4c3a-95f5-32675b6332d2 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
{
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Acetoacetic acid, 2-cyano-, ethyl ester",
      "@language": "en",
      "@lang": "en",
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      }
    },
    {
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      }
    },
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}

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