Consensus flow list

(1r)-1-[(4r,4ar,8as)-2,6-bis(4-chlorophenyl)tetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

fo-b66d714ff3a57e5e

Identity

Type
NeutralMolecule
CAS
82203-23-4
EC
700-591-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for (1r)-1-[(4r,4ar,8as)-2,6-bis(4-chlorophenyl)tetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

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

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string UKCCBSOTIRNHAZ-VVBFYGJXSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H20Cl2O6/c21-13-5-1-11(2-6-13)19-25-10-16-18(28-19)17(15(24)9-23)27-20(26-16)12-3-7-14(22)8-4-12/h1-8,15-20,23-24H,9-10H2/t15-,16+,17-,18-,19?,20?/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string OC[C@@H](O)[C@H]1OC(c2ccc(Cl)cc2)O[C@H]2COC(c3ccc(Cl)cc3)O[C@@H]12
IUPAC name chemrof:IUPAC_name (1r)-1-[(4r,4ar,8as)-2,6-bis(4-chlorophenyl)tetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
Molecular formula chemrof:molecular_formula C20H20Cl2O6
Molecular mass chemrof:molecular_mass 427.28
Monoisotopic mass chemrof:monoisotopic_mass 426.063694
SMILES string chemrof:smiles_string OCC(O)C1OC(c2ccc(Cl)cc2)OC2COC(c3ccc(Cl)cc3)OC21

Known URLs

4

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=82203-23-4 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID701020929 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J280.014D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/18666590 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
fc3778f9-8a80-49c1-9284-2711aedccb78 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
06099830-0ec0-4ec2-a4ef-b20ee0a89e42 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1bdf7ac2-64bf-4588-8c52-09724f236d20 Environmental → Air → Indoor EF 3.1 kg 2
c2e6fba3-9b1d-4e9e-bab9-f83e3258ccd3 Environmental → Air → Long-term EF 3.1 kg 0
2938431d-ffb4-4db4-a3f3-79fa4db8f4d1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e8b46cca-8a54-4137-9892-4cfdb8a5fdaf Environmental → Air → Unknown EF 3.1 kg 2
dc64f2c4-aa4e-429e-8041-19b859245453 Environmental → Ground → Agricultural EF 3.1 kg 2
9cfa0ad9-efa2-4493-9d5b-e543d20ed7c5 Environmental → Ground → Non-agricultural EF 3.1 kg 2
2da2dfc6-cac0-4336-8d02-4f916097b2d3 Environmental → Ground → Unknown EF 3.1 kg 2
b0f64b47-8e6e-4813-88f9-4b637b1478d9 Environmental → Water → Long-term EF 3.1 kg 0
23651214-ec34-492c-a0a2-9d710ee6cc0a Environmental → Water → Ocean EF 3.1 kg 2
b451eff3-3ce6-4c0a-8366-8bbc9260cb94 Environmental → Water → Surface water EF 3.1 kg 2
7a2e8329-6939-4df1-b331-42bde14e7267 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-b66d714ff3a57e5e",
  "prefLabel": [
    {
      "@value": "(1r)-1-[(4r,4ar,8as)-2,6-bis(4-chlorophenyl)tetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol",
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  ],
  "altLabel": [
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    },
    {
      "@value": "1,3:2,4-Bis-O-(p-chlorobenzylidene)-D-sorbitol",
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}

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