Consensus flow list

1,1'-oxydipropane-1,1-diol

fo-d67826e1260051cc

Identity

Type
NeutralMolecule
CAS
59113-36-9
EC
261-605-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1,1'-oxydipropane-1,1-diol

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

11

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GPLRAVKSCUXZTP-WDSKDSINSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2, InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2/t5-,6-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C([C@@H](COC[C@H](CO)O)O)O
IUPAC name chemrof:IUPAC_name (2S)-3-[(2S)-2,3-bis(oxidanyl)propoxy]propane-1,2-diol, (2S)-3-[(2S)-2,3-dihydroxypropoxy]propane-1,2-diol, 3-(2,3-dihydroxypropoxy)propane-1,2-diol, 3-[2,3-bis(oxidanyl)propoxy]propane-1,2-diol, 3-glyceryloxypropane-1,2-diol
Molecular formula chemrof:molecular_formula C6H14O5
Molecular mass chemrof:molecular_mass 166.173
Monoisotopic mass chemrof:monoisotopic_mass 166.084124
SMILES string chemrof:smiles_string OCC(O)COCC(O)CO

Known URLs

14

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=59113-36-9 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=627-82-7 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:140430 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.010.013 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.055.986 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90872273 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8689 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/UC0A740LR3 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J6.871C enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=71538 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13521797 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/42953 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1313741 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27291013 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e7000c60-f954-43dc-95df-950aabfbd85d Environmental → Air → Aircraft cruise height EF 3.1 kg 2
96e410e6-f530-4264-8805-c6c8cdbb189a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8e23b5f2-b348-4d69-aa20-38b7dbe1d851 Environmental → Air → Indoor EF 3.1 kg 2
de9748b6-717a-4fd1-9c2d-b93d1e6c5f57 Environmental → Air → Long-term EF 3.1 kg 0
655a7e03-c21e-4299-ac52-20029366338d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a764e4e3-ba96-404a-bd82-961e78991fbb Environmental → Air → Unknown EF 3.1 kg 2
ee867957-871b-46ee-8d77-0dfdbc2762cd Environmental → Ground → Agricultural EF 3.1 kg 2
34935317-8ff6-4080-bc90-2a5788632a5c Environmental → Ground → Non-agricultural EF 3.1 kg 2
e3e47b8d-4854-47c6-90ab-7e1b0f079e3c Environmental → Ground → Unknown EF 3.1 kg 2
a80bf16d-42d3-41b7-a69f-f3b2d4451956 Environmental → Water → Long-term EF 3.1 kg 0
24c8c6ae-f89c-4561-995d-925131e336c4 Environmental → Water → Ocean EF 3.1 kg 2
12dc47c0-a2f3-4608-b499-35a3c86d67c1 Environmental → Water → Surface water EF 3.1 kg 2
562765ea-e0ce-439d-84b2-cac8da486bee Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
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