Brightway Flows 1.0
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Chloral Hydrate

fo-243f79ec8433354c

Identity

Type
Neutral molecule
CAS
302-17-0
EC
206-117-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Chloral Hydrate

Alternative labels

29

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RNFNDJAIBTYOQL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
IUPAC name chemrof:IUPAC_name 2,2,2-trichloroethane-1,1-diol, 2,2,2-tris(chloranyl)ethane-1,1-diol
Molecular formula chemrof:molecular_formula C2H3Cl3O2
Molecular mass chemrof:molecular_mass 165.403
Monoisotopic mass chemrof:monoisotopic_mass 163.91986, 163.919862
SMILES string chemrof:smiles_string OC(O)C(Cl)(Cl)Cl

Known URLs

32

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:1698497 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=302-17-0 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28142 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.005.562 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0234 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7020261 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01563 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB01563 enrich_references.pubchem_identifier_url
drugcentral drugcentral:586 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/586 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3210 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL455917 enrich_references.pubchem_identifier_url
gmelin gmelin:101369 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/418M5916WG enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0060451 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.517B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C06899 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00265 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C06899 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00265 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=51596 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD0-1476 enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C28922 enrich_references.pubchem_identifier_url
pharmgkb.org https://www.pharmgkb.org/chemical/PA448925 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL455917 enrich_references.pubchem_identifier_url
ppdb ppdb:2987 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/2707 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2811 enrich_references.pubchem_identifier_url
umbbd.compound umbbd.compound:c0011 enrich_references.chebi_xrefs
vsdb vsdb:2987 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q412340 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Chloral_hydrate enrich_references.pubchem_identifier_url

Elementary flows

15
Flow Context Source Unit CFs
041ff93f-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 6
4d9a8790-3ddd-11dd-971b-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 6
a1f2fbc6-6872-40bc-b81f-fbb8b31bda68 Environmental → Air → Indoor EF 3.1 kg 6
4d9a8790-3ddd-11dd-971a-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-971c-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 6
4d9a8790-3ddd-11dd-9719-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 6
4d9a8790-3ddd-11dd-96ff-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 6
4d9a8790-3ddd-11dd-9758-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 6
fb8d992c2dfb9fa0922c6788fb52fb752d60f613 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
4d9a8790-3ddd-11dd-9700-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 6
4d9a8790-3ddd-11dd-9756-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-96f1-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 6
4d9a8790-3ddd-11dd-9755-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 6
df1236d5b9f5757e4150edd97692fc4158329a13 Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
4d9a8790-3ddd-11dd-9757-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 6

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-243f79ec8433354c",
  "prefLabel": [
    {
      "@value": "Chloral Hydrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,1,1-trichloro-2,2-dihydroxyethane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,1,1-trichloro-2,2-ethanediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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          "http://purl.obolibrary.org/obo/CHEBI_28142"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,1-Ethanediol, 2,2,2-trichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=302-17-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2,2-trichloro-1,1-ethanediol",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,2,2-trichloroethane-1,1-diol",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Aquachloral Supprettes",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "chloral monohydrate",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Chloral, monohydrate",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chloraldurat",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chloralhydrat",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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      }
    },
    {
      "@value": "Dormal",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Escre",
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          "https://commonchemistry.cas.org/detail?cas_rn=302-17-0"
        ],
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      }
    },
    {
      "@value": "Fagron",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=302-17-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hydral",
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      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=302-17-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "knockout drops",
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      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Lorinal",
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      "provenance": {
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        ],
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      }
    },
    {
      "@value": "MeSH ID: D002697",
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      "@lang": "en",
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          "https://commonchemistry.cas.org/detail?cas_rn=302-17-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Noctec",
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          "http://purl.obolibrary.org/obo/CHEBI_28142"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Nycoton",
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      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=302-17-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Nycton",
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          "https://commonchemistry.cas.org/detail?cas_rn=302-17-0"
        ],
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      }
    },
    {
      "@value": "Phaldrone",
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      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=302-17-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Rectules",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=302-17-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "SK Chloral hydrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=302-17-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Somnos",
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        "prov:wasAttributedTo": "brightway-flows",
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          "https://commonchemistry.cas.org/detail?cas_rn=302-17-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Somnote",
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      "@lang": "en",
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          "http://purl.obolibrary.org/obo/CHEBI_28142"
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Trawotox",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=302-17-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trichloracetaldehyd-hydrat",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
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          "http://purl.obolibrary.org/obo/CHEBI_28142"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "trichloroacetaldehyde hydrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Trichloroacetaldehyde monohydrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C2H3Cl3O2"
      ],
      "attested_by": {
        "C2H3Cl3O2": [
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      "rdfs:label": "Molecular formula",
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C(C(Cl)(Cl)Cl)(O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "OC(O)C(Cl)(Cl)Cl"
      ],
      "attested_by": {
        "OC(O)C(Cl)(Cl)Cl": [
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          "rdkit_post_consensus"
        ],
        "C(C(Cl)(Cl)Cl)(O)O": [
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          "rdkit_post_consensus"
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      },
      "rdfs:label": "SMILES",
      "provenance": [
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
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