Propoxur

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Propoxur are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Propoxur?

The molecule Propoxur presents a molecular formula of C11H15NO3 and its IUPAC name is (2-propan-2-yloxyphenyl) N-methylcarbamate.

Propoxur is a molecule used as an insecticide. It works by inhibiting the activity of an enzyme called acetylcholinesterase. This enzyme is responsible for breaking down the neurotransmitter acetylcholine. When Propoxur is present, the enzyme is unable to break down acetylcholine, leading to a buildup of the neurotransmitter in the nervous system. This eventually leads to paralysis and death in insects. Propoxur is considered to be moderately toxic to humans, and exposure to high levels can cause nausea, vomiting, and diarrhea..

3D structure

Cartesian coordinates

Geometry of Propoxur in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Propoxur ISRUGXGCCGIOQO-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Propoxur

 

Molecule descriptors

 
IUPAC name(2-propan-2-yloxyphenyl) N-methylcarbamate
InChI codeInChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)
InChI KeyISRUGXGCCGIOQO-UHFFFAOYSA-N
SMILESCNC(=O)Oc1ccccc1OC(C)C

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • (2-propan-2-yloxyphenyl) N-methylcarbamate
  • 114-26-1
  • 114P261
  • 2-(1-Methylethoxy)phenol methylcarbamate
  • 2-(1-Methylethoxy)phenyl N-methylcarbamate
  • 2-(1-Methylethoxy)phenyl methyl carbamate
  • 2-(1-methylethoxy)phenyl methylcarbamate
  • 2-(propan-2-yloxy)phenyl methylcarbamate
  • 2-Isopropoxyphenyl N-methylcarbamate
  • 2-Isopropoxyphenyl methylcarbamate
  • 2-Isopropoxyphenyl-N-methylcarbamat
  • 2-Isopropoxyphenyl-N-methylcarbamate
  • 2-[(1-methylethyl)oxy]phenyl methylcarbamate
  • AB00053059_04
  • AI3-25671
  • AS-50078
  • Aprocarb
  • Arprocarb
  • BAY 39007
  • BAY 5122
  • BDBM50064617
  • BFH029TL73
  • BIDD:ER0307
  • BRN 1879891
  • BSPBio_002473
  • Bay 9010
  • Bayer 39007
  • Bayer B 5122
  • Baygon
  • Bifex
  • Blattanex
  • Blattosep
  • Bolfo
  • Boruho
  • Boruho 50
  • Boygon
  • Brygou
  • CCG-39115
  • CCRIS 1392
  • Carbamic acid, methyl-, 2-(1-methylethoxy)phenyl ester
  • Carbamic acid, methyl-, o-isopropoxyphenyl ester
  • Caswell No. 508
  • Chemagro 9010
  • D08442
  • DB-041207
  • DSSTox_CID_1948
  • DSSTox_GSID_21948
  • DSSTox_RID_76421
  • Dalf dust
  • DivK1c_006650
  • ENT 25,671
  • EPA Pesticide Chemical Code 047802
  • FT-0603314
  • HMS3264G19
  • HSDB 603
  • HY-B0916
  • IPMC
  • ISRUGXGCCGIOQO-UHFFFAOYSA-
  • Invisi-Gard
  • Isocarb
  • Isopropoxyphenyl methylcarbamate
  • J-003071
  • KBio1_001594
  • KBio2_002458
  • KBio2_005026
  • KBio2_007594
  • KBio3_001973
  • KBioGR_001193
  • KBioSS_002465
  • MFCD00055455
  • MLS002207242
  • Mrowkozol
  • N-Methyl-2-isopropoxyphenylcarbamate
  • NCGC00094544-01
  • NCGC00094544-02
  • NCGC00094544-03
  • NCGC00094544-04
  • NCGC00094544-05
  • NCGC00094544-06
  • NCGC00094544-07
  • NCGC00255104-01
  • NCGC00259517-01
  • NSC 379584
  • NSC-379584
  • NSC-755890
  • NSC379584
  • NSC755890
  • O-(2-Isopropoxyphenyl) N-methylcarbamate
  • O10810
  • OMS 33
  • OMS-33
  • P2894
  • PHC
  • PHC (carbamate)
  • PHC 7
  • Pharmakon1600-00330066
  • Phenol, 2-(1-methylethoxy)-, 1-(N-methylcarbamate)
  • Phenol, 2-(1-methylethoxy)-, methylcarbamate
  • Phenol, o-isopropoxy-, methylcarbamate
  • Pillargon
  • Propogon
  • Propoksuru
  • Propotox
  • Propoxur
  • Propoxur (BAN)
  • Propoxur-[d3]
  • Propoxure
  • Propoxylor
  • Propyon
  • Q411303
  • Rhoden
  • SBI-0052551.P002
  • SMR000778062
  • SPECTRUM330066
  • SR-01000872751
  • SR-01000872751-1
  • Sendran
  • SpecPlus_000554
  • Suncide
  • Tugon fliegenkugel
  • Unden (Pesticide)
  • Unden 50PM
  • o-Impc
  • o-Isopropoxyphenyl N-methylcarbamate
  • o-Isopropoxyphenyl methylcarbamate
  • propoxur

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC1590885
  • CAS-114-26-1
  • UNII-BFH029TL73
  • AKOS015889907
  • DTXSID7021948
  • CHEMBL446060
  • CHEBI:34938
  • Tox21_201968
  • Tox21_301207
  • EINECS 204-043-8
  • SPBio_001104
  • SCHEMBL27794
  • Spectrum_001923
  • Spectrum2_001232
  • Spectrum3_000857
  • Spectrum4_000697
  • Spectrum5_002032

Physico-Chemical properties

IUPAC name(2-propan-2-yloxyphenyl) N-methylcarbamate
Molecular formulaC11H15NO3
Molecular weight209.242
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity57.24
LogP2.6
Topological polar surface area47.6

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.