Brightway Flows 1.0
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Thioglycolic acid

fo-1d82f8c402a70132

Identity

Type
Neutral molecule
CAS
68-11-1
EC
200-677-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Thioglycolic acid

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string CWERGRDVMFNCDR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)
IUPAC name chemrof:IUPAC_name Thioglycolic acid
Molecular formula chemrof:molecular_formula C2H4O2S
Molecular mass chemrof:molecular_mass 92.119
Monoisotopic mass chemrof:monoisotopic_mass 91.9932
SMILES string chemrof:smiles_string O=C(O)CS

Known URLs

25

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:506166 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=68-11-1 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/AI5ACA30.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30065 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.616 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0915 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8026141 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB15429 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=1894 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL116455 enrich_references.pubchem_identifier_url
gmelin gmelin:101048 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7857H94KHM enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0254464 enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2930.90.49.10 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.856I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C02086 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C02086 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=51986 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C77510 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:MCR enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/1133 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1940 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=018222 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q414738 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Thioglycolic_acid enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
706699f3-cb58-4985-9406-e9249c5fa933 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
4d581b39-f08a-4cdf-b07c-f4b255bbbee0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
53c44971-ceac-498e-83df-230891b64554 Environmental → Air → Indoor EF 3.1 kg 4
8f191e5f-3933-48cc-bfdc-a7c0cc2b57c5 Environmental → Air → Long-term EF 3.1 kg 0
10fa1c67-2d97-4a8a-ba74-e19a24953ea7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
424f3c80-a08e-4513-b352-83042cbabda5 Environmental → Air → Unknown EF 3.1 kg 4
25f7af53-32a7-4fb1-9ced-ffe52ccde172 Environmental → Ground → Agricultural EF 3.1 kg 4
b933794d-75f6-491d-adca-90d5945dffbb Environmental → Ground → Non-agricultural EF 3.1 kg 4
1d7d4e1d-a95d-4ce8-b67a-cdad5d79c33e Environmental → Ground → Unknown EF 3.1 kg 4
fe96c94d-1b84-449a-8443-3a2998bade81 Environmental → Water → Long-term EF 3.1 kg 0
3bbb05ff-bb09-466a-a48c-951b7e0c1889 Environmental → Water → Ocean EF 3.1 kg 4
4936c46a-9ee8-4cad-a22d-b465e23f5e83 Environmental → Water → Surface water EF 3.1 kg 4
624498df-7b3e-46a9-8ad3-90630e2818cb 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-1d82f8c402a70132",
  "prefLabel": [
    {
      "@value": "Thioglycolic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68-11-1",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-mercaptoacetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Mercaptoethanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "https://commonchemistry.cas.org/detail?cas_rn=68-11-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Sulfanylacetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-thioglycolic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Acetic acid, 2-mercapto-",
      "@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=68-11-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, mercapto-",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "alpha-mercaptoacetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Glycolic acid, 2-thio-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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    },
    {
      "@value": "Mercaptoacetic Acid",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "Mercaptoessigsaeure",
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      }
    },
    {
      "@value": "Mercaptoethanoic acid",
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    },
    {
      "@value": "Merkaptoessigsaeure",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "SULFANYLACETIC ACID",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Sulfhydrylacetic acid",
      "@language": "en",
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    },
    {
      "@value": "TGA",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Thioglykolsaeure",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Thiovanic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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    },
    {
      "@value": "α-Mercaptoacetic acid",
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  ],
  "properties": {
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        "C2H4O2S"
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      },
      "rdfs:label": "Molecular formula",
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      "rdfs:label": "IUPAC name",
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      }
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  },
  "references": [
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