Consensus flow list

(R)-2-(4-chloro-2-methylphenoxy)propionic Acid

fo-f29062b7017c592e

Identity

Type
NeutralMolecule
CAS
16484-77-8
EC
240-539-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
68 across every transformer

Structure

Structure diagram for (R)-2-(4-chloro-2-methylphenoxy)propionic 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

2

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
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

19

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string WNTGYJSOUMFZEP-SSDOTTSWSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string Cc1cc(Cl)ccc1O[C@H](C)C(=O)O
IUPAC name chemrof:IUPAC_name (R)-2-(4-chloro-2-methylphenoxy)propionic Acid, (r)-2-(4-chloro-2-methylphenoxy)propionic Acid
Molecular formula chemrof:molecular_formula C10H11ClO3
Molecular mass chemrof:molecular_mass 214.648
Monoisotopic mass chemrof:monoisotopic_mass 214.03967, 214.039672
SMILES string chemrof:smiles_string Cc1cc(Cl)ccc1OC(C)C(=O)O

Known URLs

22

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
agr agr:IND44300259 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=16484-77-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75703 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.036.838 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3032670 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2145254 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/455R9M917H enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.365E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C18608 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C18608 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=143659 enrich_references.pubchem_identifier_url
patent patent:CA2703613 enrich_references.chebi_xrefs
patent patent:WO2009053063 enrich_references.chebi_xrefs
patent patent:WO2010017929 enrich_references.chebi_xrefs
pesticides pesticides:mecoprop-p enrich_references.chebi_xrefs
ppdb ppdb:431 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/185588 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/22959720 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23361178 enrich_references.chebi_xrefs
reaxys reaxys:1960621 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27145490 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Mecoprop enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
549efca3-00bb-4ad0-9f70-9b3a35eae67d Environmental → Air → Aircraft cruise height EF 3.1 kg 2
454d5ab3-934c-4942-867a-e7b08e64f775 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8b453042-cf4c-41ad-a40f-43aeaa4a8a90 Environmental → Air → Indoor EF 3.1 kg 2
bc389981-b15a-4d92-bcc4-02beb79c83a2 Environmental → Air → Long-term EF 3.1 kg 0
f0aebe1d-986b-4393-8789-5a3891e91cbc Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
49c930d4-09e5-4759-b33b-529da407d3ad Environmental → Air → Unknown EF 3.1 kg 2
5fb3229a-3f82-4bb9-b2cd-fccf9d7be7e5 Environmental → Ground → Agricultural EF 3.1 kg 2
560cd91d-576e-456d-865b-bd54eff59e44 Environmental → Ground → Non-agricultural EF 3.1 kg 2
456652f8-0fa4-43c5-898c-afd832e61a1e Environmental → Ground → Unknown EF 3.1 kg 2
5ede96e7-e5d6-486a-b17a-9d8375693902 Environmental → Water → Long-term EF 3.1 kg 0
f00a0a13-0dd0-42aa-b79f-d64695a9d356 Environmental → Water → Ocean EF 3.1 kg 2
11fa7c35-31ac-42d8-89b7-878646fdecd6 Environmental → Water → Surface water EF 3.1 kg 2
5892355e-9647-42fe-afd0-00869b37152e Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (68 changes)

Open the changes page

Full record

Flow object JSON 
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