Consensus flow list

Iprovalicarb (iso); Isopropyl [(2s)-3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl]carbamate

fo-0d03f690bf4c4c01

Identity

Type
NeutralMolecule
CAS
140923-17-7
EC
604-209-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Iprovalicarb (iso); Isopropyl [(2s)-3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl]carbamate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

What it is used for

4

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
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. ChEBI
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

6

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NWUWYYSKZYIQAE-WMCAAGNKSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string Cc1ccc(C(C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1
IUPAC name chemrof:IUPAC_name 1-methylethyl N-[(1S)-2-methyl-1-[[[1-(4-methylphenyl)ethyl]amino]carbonyl]propyl]carbamate
Molecular formula chemrof:molecular_formula C18H28N2O3
Molecular mass chemrof:molecular_mass 320.433
Monoisotopic mass chemrof:monoisotopic_mass 320.20999, 320.209993
SMILES string chemrof:smiles_string Cc1ccc(C(C)NC(=O)C(NC(=O)OC(C)C)C(C)C)cc1

Known URLs

18

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=140923-17-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82023 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.121.817 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0047662 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3188690 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/94Q9V45M9B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C18866 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C18866 enrich_references.pubchem_identifier_url
pesticides pesticides:iprovalicarb enrich_references.chebi_xrefs
ppdb ppdb:404 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10958189 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/15084099 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15506800 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19330276 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20932164 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21591740 enrich_references.chebi_xrefs
reaxys reaxys:11327120 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27155695 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
09edfd96-b974-4423-ba1d-5ee9f4636d17 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
a80e0dd5-2b19-484a-a0c6-f0eb9837727f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
0d7e5856-2592-4f5e-8eb5-f81807d029b8 Environmental → Air → Indoor EF 3.1 kg 4
90ae8728-4676-4ec5-94b8-59117c9e8224 Environmental → Air → Long-term EF 3.1 kg 0
24d6d72d-5757-4b02-9f2e-7cecdb3676bb Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
750b5262-db74-4dcb-824f-0b0b010efcdc Environmental → Air → Unknown EF 3.1 kg 4
ad9e8edc-e89a-40b3-9606-7a07c715c7d1 Environmental → Ground → Agricultural EF 3.1 kg 4
d045671c-2b8d-4654-b047-efc31817691c Environmental → Ground → Non-agricultural EF 3.1 kg 4
bfed5d3c292dc04412a533747bd614a82faf35ce Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
f278908e-e094-4204-ba58-feae0e65c3b7 Environmental → Ground → Unknown EF 3.1 kg 4
41ec7ead-d7eb-4d98-bb2c-04ce9da76742 Environmental → Water → Long-term EF 3.1 kg 0
fc6fa390-2c00-4913-ba53-8111f3c8d7d0 Environmental → Water → Ocean EF 3.1 kg 4
bd2976b6-cb28-4077-9d30-ea46634e418e Environmental → Water → Surface water EF 3.1 kg 4
28bd7625-e6ff-4d0c-8613-dbace00362f9 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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