O-(2-Chloro-4-nitrophenyl) O-isopropyl ethylphosphonothioate , Peroxisome proliferator-activated receptor gamma agonist, CAS No.328-04-1, Peroxisome proliferator-activated receptor gamma agonist

CAS: 328-04-1 Cat. No.: O670950 Molecular Weight: 323.73 PubChem CID: 67599

Synonyms

Phosphonothioic acid,ethyl-,o-(2-chloro-4-nitrophenyl)o-(1-methylethyl)ester(9ci) | BRN 1890353 | Phosphonothioic acid, ethyl-, O-(2-chloro-4-nitrophenyl) O-isopropyl ester | OMS-405 | AI 3-25755 | SCHEMBL5933897 | OMS 405 | Q27291921 | O-(2-Chloro-4-nitr

Storage

Room temperature

Specifications

Synonyms

Phosphonothioic acid, ethyl-, o-(2-chloro-4-nitrophenyl)o-(1-methylethyl)ester(9ci) | BRN 1890353 | Phosphonothioic acid, ethyl-, O-(2-chloro-4-nitrophenyl) O-isopropyl ester | OMS-405 | AI 3-25755 | SCHEMBL5933897 | OMS 405 | Q27291921 | O-(2-Chloro-4-nitr

Storage

Room temperature

Action Type

AGONIST

Mechanism of action

Peroxisome proliferator-activated receptor gamma agonist

Product Properties

• ALogP: 4.7

Names and Identifiers

• Canonical Smiles: CCP(=S)(OC1=C(C=C(C=C1)[N+](=O)[O-])Cl)OC(C)C
• IUPAC Name: (2-chloro-4-nitrophenoxy)-ethyl-propan-2-yloxy-sulfanylidene-lambda5-phosphane
• InChIKey: QINWTFKFPMRNJP-UHFFFAOYSA-N
• INCHI: 1S/C11H15ClNO4PS/c1-4-18(19,16-8(2)3)17-11-6-5-9(13(14)15)7-10(11)12/h5-8H,4H2,1-3H3
• Isomeric SMILES: CCP(=S)(OC1=C(C=C(C=C1)[N+](=O)[O-])Cl)OC(C)C
• PubChem CID: 67599
• Molecular Weight: 323.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenoxy compounds Nitroaromatic compounds Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organothiophosphorus compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organothiophosphorus compound - Organic oxoazanium - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organooxygen compound - Organohalogen compound - Organophosphorus compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 323.730 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 323.015 Da
• Monoisotopic Mass: 323.015 Da
• Topological Polar Surface Area: 96.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 363.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1