Consensus flow list

Identity

Type
Neutral molecule
CAS
1117-86-8
EC
214-254-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Octane-1,2-diol

Alternative labels

17

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string AEIJTFQOBWATKX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3
IUPAC name chemrof:IUPAC_name Octane-1,2-diol
Molecular formula chemrof:molecular_formula C8H18O2
Molecular mass chemrof:molecular_mass 146.23
Monoisotopic mass chemrof:monoisotopic_mass 146.13068
SMILES string chemrof:smiles_string CCCCCCC(O)CO

Known URLs

20

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:1719619 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=1117-86-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34056 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.012.959 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9036646 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB14589 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=71546 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186864 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/00YIU5438U enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J103.154F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C14273 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C14273 enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA05000089 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=3180 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL3186864 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/14231 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=017556 enrich_references.pubchem_identifier_url
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1363571 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27115777 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/1,2-Octanediol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
832d3f42-bf2c-4e11-85ee-1b13900c1f55 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
c71df1b1-35cf-46ab-9011-6014219ea91c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
287ce2b3-2432-4a91-879c-c8b23cc604c3 Environmental → Air → Indoor EF 3.1 kg 4
b50fe297-0238-4b02-9ed3-2dba5fefb191 Environmental → Air → Long-term EF 3.1 kg 0
d419be40-b07d-4929-8c20-5c54e03d3849 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
024121d9-9905-4414-8c58-72e97aa8f053 Environmental → Air → Unknown EF 3.1 kg 4
e84bf9df-71ce-4f08-a755-d1e48d74782b Environmental → Ground → Agricultural EF 3.1 kg 4
41bab280-5e38-440a-aa26-dc215869a74f Environmental → Ground → Non-agricultural EF 3.1 kg 4
ad2b6c57-5247-4182-917a-9370cc3427b3 Environmental → Ground → Unknown EF 3.1 kg 4
9c8bf710-2309-4806-8f26-b490f06d715c Environmental → Water → Long-term EF 3.1 kg 0
e34b397f-1992-4f41-9160-42a34026e1b9 Environmental → Water → Ocean EF 3.1 kg 4
6a47236b-ebf9-4ca5-afe9-2f2ad1776d9a Environmental → Water → Surface water EF 3.1 kg 4
c79498c0-813e-48c0-b6f4-352b24b4812b Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-17bfe0ec7c615e49",
  "prefLabel": [
    {
      "@value": "Octane-1,2-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(±)-Octane-1,2-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1117-86-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,2-Dihydroxyoctane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,2-Octandiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,2-Octanediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_34056"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,2-octylene glycol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "7,8-Dihydroxyoctane",
      "@language": "en",
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      "provenance": {
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        ],
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      }
    },
    {
      "@value": "A-Leen 8",
      "@language": "en",
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      }
    },
    {
      "@value": "Caprylyl glycol",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dermosoft Octiol",
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    },
    {
      "@value": "Effisin CG-AP",
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    },
    {
      "@value": "Green Octanediol",
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    },
    {
      "@value": "Hydrolite 8",
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    },
    {
      "@value": "Hydrolite CG",
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    },
    {
      "@value": "LexGard O",
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    },
    {
      "@value": "Microcare CLG",
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    },
    {
      "@value": "n-Octane-1,2-diol",
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    },
    {
      "@value": "Sodiol ON-D",
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  ],
  "properties": {
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      "attested_by": {
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      "@value": [
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