Consensus flow list

2-chloro-n-(2,4-dimethyl-3-thienyl)-n-[(2s)-1-methoxypropan-2-yl]acetamide

fo-efc7aacee0992567

Identity

Type
NeutralMolecule
CAS
163515-14-8
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for 2-chloro-n-(2,4-dimethyl-3-thienyl)-n-[(2s)-1-methoxypropan-2-yl]acetamide

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

14

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string JLYFCTQDENRSOL-VIFPVBQESA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3/t9-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string COC[C@H](C)N(C(=O)CCl)c1c(C)csc1C
IUPAC name chemrof:IUPAC_name 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide
Molecular formula chemrof:molecular_formula C12H18ClNO2S
Molecular mass chemrof:molecular_mass 275.801
Monoisotopic mass chemrof:monoisotopic_mass 275.074677, 275.07468
SMILES string chemrof:smiles_string COCC(C)N(C(=O)CCl)c1c(C)csc1C

Known URLs

13

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=163515-14-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83640 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.129.702 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2034542 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1903453 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9H95J2H62E enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.240.184J enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=143667 enrich_references.pubchem_identifier_url
pesticides pesticides:dimethenamid-p enrich_references.chebi_xrefs
ppdb ppdb:241 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13633097 enrich_references.pubchem_compound
reaxys reaxys:8319839 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27157042 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
0d5a1796-e89f-4a27-b4d9-2e13c8a47360 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
be75208b-1d63-48da-8f6a-5004e3f7e230 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c82f144e-ff1b-46a9-a614-f6b02379e9d0 Environmental → Air → Indoor EF 3.1 kg 2
19147065-45f5-4b5b-a02f-3e1ff6bf448a Environmental → Air → Long-term EF 3.1 kg 0
87c65c27-248e-404a-a663-45805d1c96b5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
3199b3bf-f70c-4a21-bed5-d226e75cd39f Environmental → Air → Unknown EF 3.1 kg 2
045c8cb6-f9b9-4697-a7b5-4b39392d3987 Environmental → Ground → Agricultural EF 3.1 kg 2
de55be18-5402-4e0d-824b-d178dd903ff1 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4acdfd37ed9b061a36e5f08c877814ae23c501c3 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
f8948d34-1f05-4b84-ac83-80ea5462b3bf Environmental → Ground → Unknown EF 3.1 kg 2
51ad5f93-d59c-464d-858d-aed9a7658264 Environmental → Water → Long-term EF 3.1 kg 0
af2bb90e-6b29-4544-9725-f6e45f524913 Environmental → Water → Ocean EF 3.1 kg 2
bdb30d51-e421-4976-a323-19ff8d3995e9 Environmental → Water → Surface water EF 3.1 kg 2
051400f0-0bd4-407e-80bc-bf3880c013a9 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
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