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Chloroacetone

fo-f42b3caab6de7571

Identity

Type
Neutral molecule
CAS
78-95-5
EC
201-161-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Chloroacetone

Alternative labels

15

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BULLHNJGPPOUOX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3
IUPAC name chemrof:IUPAC_name Chloroacetone
Molecular formula chemrof:molecular_formula C3H5ClO
Molecular mass chemrof:molecular_mass 92.525
Monoisotopic mass chemrof:monoisotopic_mass 92.00289, 92.002892
SMILES string chemrof:smiles_string CC(=O)CCl

Known URLs

17

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:605369 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=78-95-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47220 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.056 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0760 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0021547 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=30673 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1231084 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/60ZTR74268 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0250107 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.487G enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56768 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:ATO enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6571 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1695 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q425346 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Chloroacetone enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
8993d4eb-1400-40a4-abb7-e8ecf80c63aa Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2d039d6a-2405-4f1e-a350-4b288ac1b9f0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8d720081-de0a-4069-9a0b-4a095779dc66 Environmental → Air → Indoor EF 3.1 kg 2
d0fc3987-2784-419b-97fd-81cbc3d3ff5c Environmental → Air → Long-term EF 3.1 kg 0
47e28b09-5074-486e-91e0-40452226193e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
00847a11-f6cc-4c0e-ae1c-4c8bd6f9d979 Environmental → Air → Unknown EF 3.1 kg 2
724973fd-463e-46ab-a1c9-b32d972c21a9 Environmental → Ground → Agricultural EF 3.1 kg 2
1a8fe90e-08d8-422b-bf56-fe78302b70d2 Environmental → Ground → Non-agricultural EF 3.1 kg 2
ada70001-9acb-494d-ac3e-87fbef005baa Environmental → Ground → Unknown EF 3.1 kg 2
e9740425-74e8-4be3-a327-551e3f5588c6 Environmental → Water → Long-term EF 3.1 kg 0
770312d2-7a60-493d-9274-f537bfd08bc5 Environmental → Water → Ocean EF 3.1 kg 2
cfd0dd0b-8f6c-49ac-8cf5-4ecfec960ace Environmental → Water → Surface water EF 3.1 kg 2
74a5ffd1-7088-4edc-a53e-9dd90180916d Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-f42b3caab6de7571",
  "prefLabel": [
    {
      "@value": "Chloroacetone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78-95-5",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Chloro-2-ketopropane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_47220"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-Chloro-2-propanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_47220"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-chloroacetone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "1-chloropropan-2-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_47220"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Propanone, 1-chloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=78-95-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Propanone, chloro-",
      "@language": "en",
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      }
    },
    {
      "@value": "3-Chloro-2-propanone",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Acetonyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
    {
      "@value": "alpha-Chloroacetone",
      "@language": "en",
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      "provenance": {
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    },
    {
      "@value": "Chloro-2-propanone",
      "@language": "en",
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      }
    },
    {
      "@value": "Chloromethyl methyl ketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Chloropropanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Methyl chloromethyl ketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "Monochloroacetone",
      "@language": "en",
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      }
    },
    {
      "@value": "α-Chloroacetone",
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  ],
  "properties": {
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    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
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      "provenance": [
        {
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