Consensus flow list

Isopropyl [(s)-1-{[(r)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate

fo-01b0cc63a03849bc

Identity

Type
NeutralMolecule
CAS
177406-68-7
EC
605-799-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Isopropyl [(s)-1-{[(r)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]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

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
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

9

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string USRKFGIXLGKMKU-ABAIWWIYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)OC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C
IUPAC name chemrof:IUPAC_name Isopropyl [(s)-1-{[(r)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate
Molecular formula chemrof:molecular_formula C18H24FN3O3S
Molecular mass chemrof:molecular_mass 381.473
Monoisotopic mass chemrof:monoisotopic_mass 381.15224, 381.152241
SMILES string chemrof:smiles_string CC(C)OC(=O)NC(C(=O)NC(C)c1nc2ccc(F)cc2s1)C(C)C

Known URLs

15

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=177406-68-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81732 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.111.723 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9058232 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2334743 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/AJ55PMS5IT enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.648.372I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C18415 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C18415 enrich_references.pubchem_identifier_url
pesticides pesticides:derivatives/benthiavalicarb-isopropyl enrich_references.chebi_xrefs
ppdb ppdb:2172 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/53297381 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/24176337 enrich_references.chebi_xrefs
reaxys reaxys:11343403 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27155585 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
574d6e20-44af-4ed6-8317-b720e00befbc Environmental → Air → Aircraft cruise height EF 3.1 kg 4
03bd5a40-9a51-4512-9303-b4fbcc0363e8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
2138e022-3e84-4e77-a379-d89f2b2f58d8 Environmental → Air → Indoor EF 3.1 kg 4
7d5709cd-6ac2-472e-96bc-d946edaca612 Environmental → Air → Long-term EF 3.1 kg 0
a5a34732-2629-42f7-b25a-4be1b2f48625 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
81039586-3802-42a9-8b7f-294da5c49b5a Environmental → Air → Unknown EF 3.1 kg 4
c83ad203-57d5-44e3-8759-bc5f5d284dda Environmental → Ground → Agricultural EF 3.1 kg 4
d0d79c60-90d3-4b58-b71d-59bee81bca9f Environmental → Ground → Non-agricultural EF 3.1 kg 4
97679cb54577fd7a778a955ac948c46bd9e794d1 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
a1469bf1-97b0-47eb-944a-088dace55f85 Environmental → Ground → Unknown EF 3.1 kg 4
c79323d1-efc8-429f-ad15-9c27ec836fb3 Environmental → Water → Long-term EF 3.1 kg 0
ad70aec8-0894-4f6e-9691-097ea441e66a Environmental → Water → Ocean EF 3.1 kg 4
36514e15-8989-404d-8f83-32ac79901057 Environmental → Water → Surface water EF 3.1 kg 4
2a3a07d9-b80f-4d67-b10e-9736d2390aa6 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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