Consensus flow list

2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic Acid

fo-5c9f854c043ce289

Identity

Type
NeutralMolecule
CAS
95977-29-0
EC
619-184-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic Acid

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
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string GOCUAJYOYBLQRH-MRVPVSSYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O
IUPAC name chemrof:IUPAC_name (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
Molecular formula chemrof:molecular_formula C15H11ClF3NO4
Molecular mass chemrof:molecular_mass 361.703
Monoisotopic mass chemrof:monoisotopic_mass 361.03287
SMILES string chemrof:smiles_string CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O

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=95977-29-0 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47454 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.121.103 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90904725 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB07870 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1233202 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/I57833604I enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.666.510J enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=151025 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:H1L enrich_references.chebi_xrefs
pesticides pesticides:haloxyfop-p enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1233202 enrich_references.pubchem_identifier_url
ppdb ppdb:377 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/448979 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/22395649 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25742180 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25742319 enrich_references.chebi_xrefs
reaxys reaxys:8571970 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q2337168 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
12c724ed-7bf2-4e8d-ad3c-a0df627cc20c Environmental → Air → Aircraft cruise height EF 3.1 kg 4
bd3a4c3b-99b1-49ae-bd8d-e78f876c6f3b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
6eea82b3-00ff-4fea-aedf-abe75de3573a Environmental → Air → Indoor EF 3.1 kg 4
0aad0034-2aa7-4392-becb-72b14e8ff8f9 Environmental → Air → Long-term EF 3.1 kg 0
ed008734-ce31-4dca-97b0-f35585d4308b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
2a82d115-12e9-4a42-80be-6a772264d950 Environmental → Air → Unknown EF 3.1 kg 4
afb3aae1-83d9-4553-a81c-936458d9dbcc Environmental → Ground → Agricultural EF 3.1 kg 4
aa98b0f7-ff32-4184-8441-4cb7c521d40b Environmental → Ground → Non-agricultural EF 3.1 kg 4
ae0c5c312d8a8cb9a087370f94c9ce3fa3169425 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
8871662a-d899-46a9-864b-db6b31fadea4 Environmental → Ground → Unknown EF 3.1 kg 4
fda13b69-a5b7-464c-8151-03b0c587f764 Environmental → Water → Long-term EF 3.1 kg 0
2f6e2903-5185-42d1-9cf4-f37b0e78b299 Environmental → Water → Ocean EF 3.1 kg 4
ba618b34-7450-4f75-a1be-791677367586 Environmental → Water → Surface water EF 3.1 kg 4
cc14ab74-a589-41a0-a81f-62bfc444ead2 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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