Consensus flow list

Identity

Type
Neutral molecule
CAS
76-03-9
EC
200-927-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Trichloroacetic Acid

Alternative labels

13

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string YNJBWRMUSHSURL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
IUPAC name chemrof:IUPAC_name Trichloroacetic Acid
Molecular formula chemrof:molecular_formula C2HCl3O2
Molecular mass chemrof:molecular_mass 163.387
Monoisotopic mass chemrof:monoisotopic_mass 161.90421, 161.904212
SMILES string chemrof:smiles_string O=C(O)C(Cl)(Cl)Cl

Known URLs

42

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=76-03-9 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/AJ7829B8.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30956 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.844 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0586 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1021378 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB11152 enrich_references.pubchem_identifier_url
drugcentral drugcentral:3627 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/3627 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=215204 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=77363 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL14053 enrich_references.pubchem_identifier_url
gmelin gmelin:2842 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5V2JDO056X enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0042048 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.400G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C11150 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D08633 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C11150 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D08633 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=49716 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-9675 enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL14053 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6421 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1839 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2564 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/12573897 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16298895 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16815816 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16901594 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21269351 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21332915 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21457391 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21497335 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21523508 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21529453 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21549800 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21716542 enrich_references.chebi_xrefs
reaxys reaxys:970119 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q410116 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Trichloroacetic_Acid enrich_references.chebi_xrefs
Wikipedia https://en.wikipedia.org/wiki/Trichloroacetic_acid enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f3387eeb-2db0-4a22-a984-d83fa6a26c95 Environmental → Air → Aircraft cruise height EF 3.1 kg 6
14984ca3-f1bc-4c69-b7d2-d915e9eff258 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 6
2d2387f4-4529-42ce-8322-22469da61316 Environmental → Air → Indoor EF 3.1 kg 6
08315c85-ee6b-4c25-9103-fc580f80df7a Environmental → Air → Long-term EF 3.1 kg 0
fa27918c-d18a-4539-abee-3c05c664928d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 6
6420537b-e094-49fb-b504-95f9a8f1e42e Environmental → Air → Unknown EF 3.1 kg 6
8c601e55-88c1-4496-b9e7-efe845bf5118 Environmental → Ground → Agricultural EF 3.1 kg 6
d5326788-231c-45a0-9890-4a4e41d95680 Environmental → Ground → Non-agricultural EF 3.1 kg 6
48bc3767-c90b-4f5b-845e-e0bbdf56afa2 Environmental → Ground → Unknown EF 3.1 kg 6
94f5972d-ffd6-4508-beab-7353add03264 Environmental → Water → Long-term EF 3.1 kg 0
dda38a72-c05e-4db9-9bb9-f22ddaacd9a4 Environmental → Water → Ocean EF 3.1 kg 6
873e89ba-0241-478f-82ad-bd1c99e37b15 Environmental → Water → Surface water EF 3.1 kg 6
84e77d9e-f3ec-4004-8455-e0eccbfe7cfd Environmental → Water → Unknown EF 3.1 kg 6

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-85f7969b8b904509",
  "prefLabel": [
    {
      "@value": "Trichloroacetic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,2,2-Trichloroacetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=76-03-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, 2,2,2-trichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, trichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "Aceto-Caustin",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Amchem Grass Killer",
      "@language": "en",
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    },
    {
      "@value": "MeSH ID: D014238",
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    },
    {
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    },
    {
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    },
    {
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      }
    },
    {
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      }
    },
    {
      "@value": "trichloracetic acid",
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    },
    {
      "@value": "Trichloressigsaeure",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "trichloroethanoic acid",
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      "provenance": {
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  "properties": {
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          "prov:hadPrimarySource": [
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    },
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        "O=C(O)C(Cl)(Cl)Cl": [
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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        {
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          "prov:hadPrimarySource": [
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    },
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      "@value": [
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      "attested_by": {
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    }
  },
  "references": [
    {
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