Consensus flow list

Identity

Type
Neutral molecule
CAS
94-96-2
EC
202-377-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for 2-Ethyl-1,3-hexanediol

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RWLALWYNXFYRGW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
IUPAC name chemrof:IUPAC_name 2-Ethyl-1,3-hexanediol
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 CCCC(O)C(CC)CO

Known URLs

19

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=94-96-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34273 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.162 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4025292 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB13826 enrich_references.pubchem_identifier_url
drugcentral drugcentral:4774 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/4774 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3881 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1451179 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/M9JGK7U88V enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.705H enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C14271 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C14271 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=154604 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C75642 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1451179 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7211 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q992192 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Etohexadiol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e5eb68c4-dcd2-439f-bcd2-8bae7d1c95e1 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
86ed17bc-3db3-4d8f-bb00-e125bfeb33ed Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
0ffb1c40-c9f3-4d09-ba4a-fd9e24e60ba8 Environmental → Air → Indoor EF 3.1 kg 4
eab0715e-166c-4569-96de-8370fd27b148 Environmental → Air → Long-term EF 3.1 kg 0
b09b5891-5cbd-41db-a112-60f3c886b4e0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
abcda30f-896b-4419-9c1f-7ec2d2e94185 Environmental → Air → Unknown EF 3.1 kg 4
3b2c7735-43a2-4d0a-badb-d9b89d6e627c Environmental → Ground → Agricultural EF 3.1 kg 4
86ffd255-7d9c-41e7-bfc3-49542c2795d1 Environmental → Ground → Non-agricultural EF 3.1 kg 4
d37c0f1e-3eb2-4254-9064-f172841067b1 Environmental → Ground → Unknown EF 3.1 kg 4
fb4a1248-73ed-4709-ace7-1be21a8c5e7e Environmental → Water → Long-term EF 3.1 kg 0
df104aec-0688-4eec-a808-8cb10fc73465 Environmental → Water → Ocean EF 3.1 kg 4
751c24c2-e4e0-458a-b49e-dbc3f290ef99 Environmental → Water → Surface water EF 3.1 kg 4
b6f5a4a2-921c-4e4b-a5c5-67755c7d01fb Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-94e43c172c51cf45",
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        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
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  ],
  "altLabel": [
    {
      "@value": "1,3-Hexanediol, 2-ethyl-",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "2-Ethyl-1,3-dihydroxyhexane",
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    },
    {
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      }
    },
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    },
    {
      "@value": "2-ethylhexane-1,3-diol",
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      "@value": "3-Hydroxymethyl-n-heptan-4-ol",
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      "@value": "Diol-Kyowa 8",
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