Consensus flow list

Identity

Type
Neutral molecule
CAS
111-29-5
EC
203-854-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Pentane-1,5-diol

Alternative labels

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ALQSHHUCVQOPAS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
IUPAC name chemrof:IUPAC_name Pentane-1,5-diol
Molecular formula chemrof:molecular_formula C5H12O2
Molecular mass chemrof:molecular_mass 104.149
Monoisotopic mass chemrof:monoisotopic_mass 104.08373
SMILES string chemrof:smiles_string OCCCCCO

Known URLs

15

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=111-29-5 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=31784-47-1 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:185431 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.505 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.13839441.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2041256 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5927 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL448289 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/07UXZ0SCST enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.107A enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=134611 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:9JE enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8105 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q161557 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/1,5-Pentanediol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ac4300cc-c92b-4b01-8a7b-5488bf2d9172 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
eaf460cd-e8e1-430b-b83e-6353a1932b5c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
bc8534a9-07fd-455d-b149-90f5026751d1 Environmental → Air → Indoor EF 3.1 kg 4
42f2058f-941c-475e-a219-1f9169f50ddc Environmental → Air → Long-term EF 3.1 kg 0
7949c868-f064-40dc-a375-f95ae0c35d65 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
c97d24c5-7f5d-4432-8f97-5273f37474b0 Environmental → Air → Unknown EF 3.1 kg 4
a872bb0f-c380-4a97-b2a9-0443429a4282 Environmental → Ground → Agricultural EF 3.1 kg 4
87001eb6-cfa9-4379-8034-23d7cd11daf8 Environmental → Ground → Non-agricultural EF 3.1 kg 4
69387b86-7bc3-4867-97dd-9d1d828ff3b6 Environmental → Ground → Unknown EF 3.1 kg 4
0d751161-7c6c-41a1-a3e9-1caed7f8aa84 Environmental → Water → Long-term EF 3.1 kg 0
50779af6-808f-437c-9cb0-61324db2c7bf Environmental → Water → Ocean EF 3.1 kg 4
bd33e709-5f5e-4eda-a27a-b17699214d1c Environmental → Water → Surface water EF 3.1 kg 4
4a49c4d5-8931-4cf1-9a37-1b6eb5d12a39 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
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    }
  ],
  "altLabel": [
    {
      "@value": "1,5-Dihydroxypentane",
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    {
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