Consensus flow list

Identity

Type
Neutral molecule
CAS
14064-10-9
EC
237-913-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Diethyl Chloromalonate

Alternative labels

11

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WLWCQKMQYZFTDR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H11ClO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
IUPAC name chemrof:IUPAC_name Diethyl Chloromalonate
Molecular formula chemrof:molecular_formula C7H11ClO4
Molecular mass chemrof:molecular_mass 194.614
Monoisotopic mass chemrof:monoisotopic_mass 194.034587
SMILES string chemrof:smiles_string CCOC(=O)C(Cl)C(=O)OCC

Known URLs

8

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=14064-10-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.034.452 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2022258 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=227952 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8Y5J45M964 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J267D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/84182 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27271193 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
42f117ac-8601-48ea-910a-919013893200 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
cb38f8ff-14e5-41a1-9198-463c6ddae0e5 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1f3feb94-7019-41a8-b152-63321ed8f5ad Environmental → Air → Indoor EF 3.1 kg 2
7cd7ee6b-a345-4970-9be0-4202c5b9d5a5 Environmental → Air → Long-term EF 3.1 kg 0
1b5ff477-b6c3-41e2-b96d-1fae732a269f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
35e6f03a-3f28-4bc1-903b-0d0e7a6ab93e Environmental → Air → Unknown EF 3.1 kg 2
e5dc8486-0868-48f8-a0ad-19181c33420e Environmental → Ground → Agricultural EF 3.1 kg 2
1f2a54b8-dc2c-4ec2-99d7-7b204b717043 Environmental → Ground → Non-agricultural EF 3.1 kg 2
a092941a-3826-4458-b957-4a106e48b4a0 Environmental → Ground → Unknown EF 3.1 kg 2
4ca2c4af-6ae6-432c-9bec-85b50b8199f9 Environmental → Water → Long-term EF 3.1 kg 0
db71c712-3721-4be8-90e7-417e167453c4 Environmental → Water → Ocean EF 3.1 kg 2
a4dc2ce7-1770-4967-944c-ea1fb69c93cd Environmental → Water → Surface water EF 3.1 kg 2
aa641cb2-cb21-4b62-900c-595d774e7117 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
{
  "flow_object_id": "fo-ccd6be50e4f9763d",
  "prefLabel": [
    {
      "@value": "Diethyl Chloromalonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,3-Diethyl 2-chloropropanedioate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "https://commonchemistry.cas.org/detail?cas_rn=14064-10-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chloromalonic acid diethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chloropropanedioic acid ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Diethyl 2-chloromalonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=14064-10-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Diethyl chloropropanedioate",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Diethyl monochloromalonate",
      "@language": "en",
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        ],
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      }
    },
    {
      "@value": "Ethyl chloromalonate",
      "@language": "en",
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      }
    },
    {
      "@value": "Malonic acid, chloro-, diethyl ester",
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      }
    },
    {
      "@value": "Propanedioic acid, 2-chloro-, 1,3-diethyl ester",
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      }
    },
    {
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