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Chloroacetic Acid

fo-6645db090f179355

Identity

Type
Neutral molecule
CAS
79-11-8
EC
201-178-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Chloroacetic Acid

What it is used for

2

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
herbicide CHEBI:24527 A substance used to destroy plant pests. ChEBI
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI

Alternative labels

17

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string FOCAUTSVDIKZOP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
IUPAC name chemrof:IUPAC_name Chloroacetic Acid
Molecular formula chemrof:molecular_formula C2H3ClO2
Molecular mass chemrof:molecular_mass 94.497
Monoisotopic mass chemrof:monoisotopic_mass 93.982157, 93.98216
SMILES string chemrof:smiles_string O=C(O)CCl

Known URLs

36

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=79-11-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27869 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.072 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0235 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4020901 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=142 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=42970 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL14090 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5GD84Y125G enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031331 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.409K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C06755 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D07677 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C06755 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D07677 enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA01090068 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA01090068 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=1754 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CHLOROACETIC-ACID enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:R3W enrich_references.chebi_xrefs
pesticides pesticides:monochloroacetic%20acid enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA166131307 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/300 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1750 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1751 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3250 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/12359395 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15033542 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16647117 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17490874 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23103613 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25451595 enrich_references.chebi_xrefs
reaxys reaxys:605438 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/2374 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q409013 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Chloroacetic_acid enrich_references.pubchem_identifier_url

Elementary flows

15
Flow Context Source Unit CFs
6d61dbac-519b-473b-a46e-afc81a06d7ae Environmental → Air → Aircraft cruise height EF 3.1 kg 4
c5891744-aa6b-448f-8cfc-661e757a4f60 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
3299a3ff-aa88-4be7-b1db-d989dd337054 Environmental → Air → Indoor EF 3.1 kg 4
97403a86-3a34-4dd6-aff7-cc2d122ba49f Environmental → Air → Long-term EF 3.1 kg 0
8aed5e36-6343-478c-9612-71deecbb0186 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
52cdd6f7-7397-4c5f-a6c5-e801baed4a6c Environmental → Air → Unknown EF 3.1 kg 4
2f58ae50-31e1-415c-93d5-08753e9f3652 Environmental → Ground → Agricultural EF 3.1 kg 4
8eceed95-08f1-4cfe-981f-b5f469e1bbf5 Environmental → Ground → Non-agricultural EF 3.1 kg 4
6f73bdeb-1d38-4462-af6f-9e6f54cdba3b Environmental → Ground → Unknown EF 3.1 kg 4
15e89946-8d4f-4864-a724-990509c931be Environmental → Water → Long-term EF 3.1 kg 0
d7f743a5-321f-4a11-8deb-8fc9394cbb72 Environmental → Water → Ocean EF 3.1 kg 4
73b0799e0552da2312257c08fec5d0a44aa40c43 Environmental → Water → River bafu algorithm addition kg 0
d00f228e-f157-4c8d-87fe-f785723f6128 Environmental → Water → Surface water EF 3.1 kg 4
e528edff276082e02205c26b89ecb293e951dbbd Environmental → Water → Unconfined aquifer ecoinvent algorithm addition kg 0
65df55c3-8146-41ab-b152-c5ef8f68df34 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-6645db090f179355",
  "prefLabel": [
    {
      "@value": "Chloroacetic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-chloro-acetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_27869"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-chloro-ethanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-chloroacetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_27869"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Acetic acid, 2-chloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-11-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, chloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=79-11-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acide chloracetique",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "Acide chloroacetique",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Acide monochloracetique",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "alpha-chloro-acetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "CAA",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "chloracetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Chloroethanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "MKhUK",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=79-11-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Monochloressigsaeure",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "monochloroacetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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      }
    },
    {
      "@value": "monochloroethanoic acid",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "α-Chloroacetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
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      }
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  ],
  "properties": {
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      "@value": [
        "C2H3ClO2"
      ],
      "attested_by": {
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
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    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "InChI",
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    },
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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          "prov:hadPrimarySource": [
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    },
    "https://w3id.org/chemrof/elemental_charge": {
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      "@value": [
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      "attested_by": {
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      "rdfs:label": "Elemental charge",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
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