Consensus flow list

Methyl (2s)-2-[n-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate

fo-cc13238b7b1447f8

Identity

Type
NeutralMolecule
CAS
98243-83-5
EC
619-330-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Methyl (2s)-2-[n-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate

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
fungicide CHEBI:24127 A substance used to destroy fungal 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

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string CJPQIRJHIZUAQP-MRXNPFEDSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string COC(=O)[C@@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C
IUPAC name chemrof:IUPAC_name methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-D-alaninate
Molecular formula chemrof:molecular_formula C20H23NO3
Molecular mass chemrof:molecular_mass 325.408
Monoisotopic mass chemrof:monoisotopic_mass 325.16779, 325.167794
SMILES string chemrof:smiles_string COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C

Known URLs

16

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=98243-83-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82779 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.122.935 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0058229 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/K2I4VH4B65 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J259.943K enrich_references.pubchem_identifier_url
patent patent:NZ575703 enrich_references.chebi_xrefs
patent patent:US2008293707 enrich_references.chebi_xrefs
patent patent:WO2007031283 enrich_references.chebi_xrefs
patent patent:WO2011108751 enrich_references.chebi_xrefs
pesticides pesticides:benalaxyl-m enrich_references.chebi_xrefs
ppdb ppdb:1010 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/176648 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/23052585 enrich_references.chebi_xrefs
reaxys reaxys:11327124 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27156350 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
08cc407b-8962-48ae-9f05-f5549a66c9f5 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
92723bc2-2807-4d2f-a814-44162ddf5d38 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
12c85781-b705-487b-a694-6ec02a9d84e8 Environmental → Air → Indoor EF 3.1 kg 4
c446d582-814f-49a5-bbbe-7029b321c0c8 Environmental → Air → Long-term EF 3.1 kg 0
fc5ccb1f-3cfd-47c4-963b-d2a0422a9bc4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
197d438e-1595-4e9b-a825-d7a769ba8487 Environmental → Air → Unknown EF 3.1 kg 4
843f9322-94d4-47c4-81ed-8ac71dc694a9 Environmental → Ground → Agricultural EF 3.1 kg 4
8d8c8fb4-7f16-4efc-9920-23a80212e43c Environmental → Ground → Non-agricultural EF 3.1 kg 4
1f774f16594eff0a6d967771dccd1063146b7421 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
c0df20a8-f293-459e-8b02-4e3c93e0d888 Environmental → Ground → Unknown EF 3.1 kg 4
4726fa51-667b-4fdd-a2e1-b131b13ba54d Environmental → Water → Long-term EF 3.1 kg 0
cb7f1e26-e0a3-4a3b-b512-a17bbf62157b Environmental → Water → Ocean EF 3.1 kg 4
34657d1b-066e-4b24-9ff0-c7bc661a3c55 Environmental → Water → Surface water EF 3.1 kg 4
c3571aa8-5551-4ac6-90e1-d8943e63c9e8 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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