Consensus flow list

3-cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3-oxopropanenitrile

fo-a310213c6f148c2b

Identity

Type
NeutralMolecule
CAS
143701-75-1
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3-cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3-oxopropanenitrile

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

5

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ZTTKDUXKVPEXCG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H12F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-6,8,11H,2-3H2,1H3
IUPAC name chemrof:IUPAC_name 3-cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3-oxopropanenitrile
Molecular formula chemrof:molecular_formula C15H12F3NO4S
Molecular mass chemrof:molecular_mass 359.325
Monoisotopic mass chemrof:monoisotopic_mass 359.04391, 359.043914
SMILES string chemrof:smiles_string CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1

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=143701-75-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:141214 enrich_references.chebi_id_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50894951 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL4098026 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/E6DQV21SLY enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.242.161C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/15461303 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/10754048 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/10858299 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11052694 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11910455 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12236689 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12358444 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15092948 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17284050 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17880161 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17993131 enrich_references.chebi_xrefs
reaxys reaxys:8344612 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27276935 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
eb593433-93ce-4a86-9479-b579222c4e37 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
13312c6e-60b2-46f0-bb1f-29e765718b98 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
3eb5987a-fe35-4488-93e6-40979f05521f Environmental → Air → Indoor EF 3.1 kg 2
120f11d4-c633-4ec3-9def-d3b83080ea7f Environmental → Air → Long-term EF 3.1 kg 0
9e945d4a-1bac-402b-be5d-aa335f498fb3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
dfa6dcd3-848e-4781-be26-33f0b4b252e3 Environmental → Air → Unknown EF 3.1 kg 2
203da445-a670-4e74-951e-97ed13b58338 Environmental → Ground → Agricultural EF 3.1 kg 2
e246c6a7-b755-45f1-bd6e-2a4fad509c50 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4e6319f9-bfaf-450b-a6ae-d465d40a1c42 Environmental → Ground → Unknown EF 3.1 kg 2
d532eaf4-3c8c-4dc2-9a6c-32cfdb2d3c0d Environmental → Water → Long-term EF 3.1 kg 0
21e62d35-2331-42fd-ae59-48c4694ad000 Environmental → Water → Ocean EF 3.1 kg 2
7a87fa40-64b8-420e-a891-4bbad7602416 Environmental → Water → Surface water EF 3.1 kg 2
6d62f156-d021-4458-960e-02875724b436 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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