Consensus flow list

(+/-) Tetrahydrofurfuryl (r)-2-[4-(6-chloroquinoxalin-2-yloxy)phenyloxy]propionate

fo-37000d5cb4e98c42

Identity

Type
NeutralMolecule
CAS
119738-06-6
EC
414-200-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for (+/-) Tetrahydrofurfuryl (r)-2-[4-(6-chloroquinoxalin-2-yloxy)phenyloxy]propionate

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

What it is used for

3

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
agrochemical CHEBI:33286 An agrochemical is a substance that is used in agriculture or horticulture. ChEBI
herbicide CHEBI:24527 A substance used to destroy plant pests. ChEBI
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI

Alternative labels

11

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BBKDWPHJZANJGB-IKJXHCRLSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3/t14-,18?/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCC1CCCO1
IUPAC name chemrof:IUPAC_name (+/-) Tetrahydrofurfuryl (r)-2-[4-(6-chloroquinoxalin-2-yloxy)phenyloxy]propionate
Molecular formula chemrof:molecular_formula C22H21ClN2O5
Molecular mass chemrof:molecular_mass 428.872
Monoisotopic mass chemrof:monoisotopic_mass 428.113899
SMILES string chemrof:smiles_string CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCC1CCCO1

Known URLs

7

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=119738-06-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.123.210 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3058290 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EB75I82DU0 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/C18764 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/86175 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27155663 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
5050ce01-1e71-44b6-8001-c61949c5b7ab Environmental → Air → Aircraft cruise height EF 3.1 kg 4
df58eddc-fd11-4e00-b0b5-b2107bd3a152 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
4b0483ec-2104-404f-b1c4-c27fd3bdb275 Environmental → Air → Indoor EF 3.1 kg 4
108a6a59-fb14-4e02-88fd-98ef19f908cd Environmental → Air → Long-term EF 3.1 kg 0
7163cbb7-2b94-4925-aced-ced76b19afd1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
02a1f77c-0ee6-46b6-a190-42a9438e9c62 Environmental → Air → Unknown EF 3.1 kg 4
662a9d6b-c99d-4fc0-b30e-b4b137edffb4 Environmental → Ground → Agricultural EF 3.1 kg 4
bc2fb290-09bc-47e0-b217-bf2f13ff796f Environmental → Ground → Non-agricultural EF 3.1 kg 4
9aedcbdc9ba99045adbddfa2c2393f50950d6be9 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
dcca0b74-bfe8-48b3-94dc-5638dd227768 Environmental → Ground → Unknown EF 3.1 kg 4
d6eff99e-01a6-44ea-af55-c0d8d539aaec Environmental → Water → Long-term EF 3.1 kg 0
05a9f183-748c-408f-992e-e5b8ef0b3b25 Environmental → Water → Ocean EF 3.1 kg 4
8a5cbbad-343e-4554-a8f8-4ec9448b3295 Environmental → Water → Surface water EF 3.1 kg 4
cc95cb6f-9803-4438-bcef-b77a52917c2f Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
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      "@value": "(tetrahydro-2-furanyl)methyl (2R)-2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]propanoate",
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