Consensus flow list

Identity

Type
Neutral molecule
CAS
629-11-8
EC
211-074-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Hexane-1,6-diol

Alternative labels

9

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string XXMIOPMDWAUFGU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
IUPAC name chemrof:IUPAC_name Hexane-1,6-diol
Molecular formula chemrof:molecular_formula C6H14O2
Molecular mass chemrof:molecular_mass 118.176
Monoisotopic mass chemrof:monoisotopic_mass 118.09938
SMILES string chemrof:smiles_string OCCCCCCO

Known URLs

24

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=27236-13-1 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=31762-63-7 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=629-11-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43078 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.010.068 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.119.570 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0491 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1027265 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB02210 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB02210 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=508 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL458616 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/ZIA319275I enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J6.886A enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=135735 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:HEZ enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL458616 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12374 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/14904077 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21805184 enrich_references.chebi_xrefs
reaxys reaxys:1633461 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q161563 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/1,6-Hexanediol enrich_references.chebi_xrefs
Wikipedia https://en.wikipedia.org/wiki/1,6-hexanediol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4b67c7b4-1058-4db6-be55-6e5064173be6 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
eeca395b-f28b-43d5-85ef-f0e860d3258b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
7f4a4279-73df-49d7-944e-639b95953844 Environmental → Air → Indoor EF 3.1 kg 4
fb5628d1-6229-4682-8361-aa07bd3d6e2b Environmental → Air → Long-term EF 3.1 kg 0
0c72911a-1f8d-4e3d-9156-5042eeb40c32 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
a923e3f4-58ca-46cc-b468-f65f65997441 Environmental → Air → Unknown EF 3.1 kg 4
2fde7296-fc83-476c-852a-10948aca4240 Environmental → Ground → Agricultural EF 3.1 kg 4
b33b4826-bb5f-420b-838f-9caef819505f Environmental → Ground → Non-agricultural EF 3.1 kg 4
85811ad3-3a94-44fa-8d69-14ae51c5caf6 Environmental → Ground → Unknown EF 3.1 kg 4
0476f7af-b477-430b-b107-f1ec8dfffdf3 Environmental → Water → Long-term EF 3.1 kg 0
c6e13aee-4a84-4004-89e1-575746fb795c Environmental → Water → Ocean EF 3.1 kg 4
1017ce71-9b5e-4028-8773-ddb0ef0c8df9 Environmental → Water → Surface water EF 3.1 kg 4
544ea28e-c5d4-4baa-afc7-0b4ff3ed8d4f Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-31e87fb28195ffc3",
  "prefLabel": [
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        "prov:wasDerivedFrom": "legacy name field"
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    }
  ],
  "altLabel": [
    {
      "@value": "1,6-Dihydroxyhexane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,6-Hexanediol",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,6-Hexylene glycol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
    {
      "@value": "6-hydroxy-1-hexanol",
      "@language": "en",
      "@lang": "en",
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      }
    },
    {
      "@value": "alpha,omega-Hexanediol",
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    {
      "@value": "Hexamethylene glycol",
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    },
    {
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    },
    {
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      }
    },
    {
      "@value": "ω-Hexanediol",
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