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Methyl Cyanoacetate

fo-8f01c8c062e12d67

Identity

Type
Neutral molecule
CAS
105-34-0
EC
203-288-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Methyl Cyanoacetate

Alternative labels

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ANGDWNBGPBMQHW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3
IUPAC name chemrof:IUPAC_name Methyl Cyanoacetate
Molecular formula chemrof:molecular_formula C4H5NO2
Molecular mass chemrof:molecular_mass 99.089
Monoisotopic mass chemrof:monoisotopic_mass 99.032028, 99.03203
SMILES string chemrof:smiles_string COC(=O)CC#N

Known URLs

13

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:773945 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=105-34-0 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51928 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.990 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8033649 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3113 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=68507 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1532013 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/A28RI36V30 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.029K enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=57973 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7747 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q22829041 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
bb6aa202-cefb-4c24-aabe-78781a09acab Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c5653d5e-0f3a-496a-abd3-78a6ebdc675e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
91cc515c-fb06-4546-98a0-ad16b421cb4f Environmental → Air → Indoor EF 3.1 kg 2
d4b2d879-5073-463e-8b90-0e1279f6625e Environmental → Air → Long-term EF 3.1 kg 0
611113c1-f1ab-4138-b90b-2db417e16389 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
26e7642a-1636-4e6d-a4a4-0e459cd1f0d2 Environmental → Air → Unknown EF 3.1 kg 2
5f6296f1-b508-442d-97a3-ec1c606d83b0 Environmental → Ground → Agricultural EF 3.1 kg 2
17ca3f96-cf6c-4d90-9f5b-c9b22e386625 Environmental → Ground → Non-agricultural EF 3.1 kg 2
b6281362-db64-4db2-b52e-088a8310db08 Environmental → Ground → Unknown EF 3.1 kg 2
fc891629-c4f1-4e5d-8e74-9f0615937b07 Environmental → Water → Long-term EF 3.1 kg 0
c373be31-f10b-4298-b440-6e33054dd412 Environmental → Water → Ocean EF 3.1 kg 2
ee0f6d39-dc37-40f3-bf4a-c7126d8982a3 Environmental → Water → Surface water EF 3.1 kg 2
61e052ad-0b27-4e6a-b313-13102c3bffeb 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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      "@id": "https://www.wikidata.org/wiki/Q22829041",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7747;CAS:105-34-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[105-34-0]"
      }
    }
  ],
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    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "105-34-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=105-34-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=105-34-0"
        }
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "203-288-8"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=203-288-8"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

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