Flucycloxuron,(e)-isomer
fo-5c10862daa018137
Identity
- Type
- Neutral molecule
- CAS
- 94050-52-9
- EC
- 618-995-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
4- Benzamide, N-[[[4-[[[(E)-[(4-chlorophenyl)cyclopropylmethylene]amino]oxy]methyl]phenyl]amino]carbonyl]-2,6-difluoro-
- Benzamide, N-[[[4-[[[[(4-chlorophenyl)cyclopropylmethylene]amino]oxy]methyl]phenyl]amino]carbonyl]-2,6-difluoro-, (E)-
- N-[[[4-[[[(E)-[(4-Chlorophenyl)cyclopropylmethylene]amino]oxy]methyl]phenyl]amino]carbonyl]-2,6-difluorobenzamide
- Flucycloxuron
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | PCKNFPQPGUWFHO-UQRQXUALSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23+ |
| Isomeric SMILES string chemrof:isomeric_smiles_string | O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(CO/N=C(/c2ccc(Cl)cc2)C2CC2)cc1 |
| IUPAC name chemrof:IUPAC_name | N-[[[4-[[[(E)-[(4-Chlorophenyl)cyclopropylmethylene]amino]oxy]methyl]phenyl]amino]carbonyl]-2,6-difluorobenzamide |
| Molecular formula chemrof:molecular_formula | C25H20ClF2N3O3 |
| Molecular mass chemrof:molecular_mass | 483.902 |
| Monoisotopic mass chemrof:monoisotopic_mass | 483.116126 |
| SMILES string chemrof:smiles_string | O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(CON=C(c2ccc(Cl)cc2)C2CC2)cc1 |
Known URLs
11Where 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=94050-52-9 | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39376 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.112.819 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID4058497 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL226430 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/V8H544MV3H | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.539.705E | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J494.144F | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56272 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/6537963 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q27119839 | enrich_references.pubchem_identifier_url |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3b4541e3-be2e-48c6-89f5-f14c14288af2 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| a21c768d-be30-40c0-bb10-c280eeee0ac3 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| caaaee3b-2b10-4b4d-8b2e-1c4c4cebe5ca | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| c48401b5-7321-416a-b466-53092c0ba663 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 5c4d8c7b-96bb-44d6-821a-79676e7e845d | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 46e0421a-ddfc-4e8e-9f4d-903eefdbcaec | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 332d863f-2fcd-41be-8e3b-a2063fc0b363 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| e6704cb0-0116-4791-8b8b-48b62c82e8bc | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 5e06e797c51d6ff925fe9a76004e16f23c9b5496 | Environmental → Ground → Silvicultural | ecoinvent algorithm addition | kg | 0 |
| 3ff2966a-63dc-492a-bfd1-747b674facdf | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 8d27b9b4-bb75-4c0e-aa42-8c827236f841 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 6e6d6066-73db-46f5-a280-2575ef27020a | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| d215568b-39e0-436f-ab9e-161fca878a6b | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| e90d51f2-f0ee-4dc9-95e4-9dd060fbad85 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
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}