2,2,2-Trichloroethanol - Moligand™, ≥98% , Allosteric modulator of 5-HT 3A;Allosteric modulator of 5-HT 3AB, CAS No.115-20-8, Allosteric modulator of 5-HT 3A;Allosteric modulator of 5-HT 3AB

CAS: 115-20-8 Cat. No.: T109518 Formula: C₂H₃Cl₃O Molecular Weight: 149.4 Beilstein Registry Number: 1697495 EC Number: 204-071-0 PubChem CID: 8259

GRADE & PURITY Moligand™, ≥98%

Synonyms

2,2,2-trichloroethanoI | D70779 | 2,2,2-Trichloroethanol purum | SCHEMBL1027 | .beta.,.beta.,.beta-Trichloroethanol | 2,2,2-Trichloroethanol, purum, >=98.0% (GC) | 2,2-Trichloroethyl alcohol | Trichloroethanol | CHEBI:28094 | FT-0609028 | 2,2-Trichloro-1-

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

2,2,2-trichloroethanoI | D70779 | 2,2,2-Trichloroethanol purum | SCHEMBL1027 | .beta.,.beta.,.beta-Trichloroethanol | 2,2,2-Trichloroethanol, purum, >=98.0% (GC) | 2,2-Trichloroethyl alcohol | Trichloroethanol | CHEBI:28094 | FT-0609028 | 2,2-Trichloro-1-

Specifications & Purity

Moligand™, ≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of 5-HT 3A;Allosteric modulator of 5-HT 3AB

Purity

≥98%

Names and Identifiers

Pubchem Sid

488180740

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180740

Canonical Smiles

C(C(Cl)(Cl)Cl)O

IUPAC Name

2,2,2-trichloroethanol

InChIKey

KPWDGTGXUYRARH-UHFFFAOYSA-N

INCHI

1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2

Isomeric SMILES

C(C(Cl)(Cl)Cl)O

WGK Germany

1

RTECS

KM3850000

PubChem CID

8259

UN Number

1760

Packing Group

III

Molecular Weight

149.4

Beilstein

1697495

Reaxy-Rn

1697495

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Halohydrins
      • Subclass Chlorohydrins

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Halohydrins
• Subclass: Chlorohydrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorohydrins
• Alternative Parents: Primary alcohols Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Chlorohydrin - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organochloride - Alkyl halide - Alkyl chloride - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
• External Descriptors: a small molecule

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

Associated Targets(Human)

HTR3B Tchem 5-hydroxytryptamine receptor 3B (0 Activities)

Discover Target: HTR3B

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HTR3A Tclin 5-hydroxytryptamine receptor 3A (0 Activities)

Discover Target: HTR3A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water.
• Sensitivity: Hygroscopic
• Refractive Index: 1.4885-1.4905
• Flash Point(°F): 230.0 °F
• Flash Point(°C): 88℃
• Boil Point(°C): 151°C
• Melt Point(°C): 17.8°C
• Molecular Weight: 149.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 147.925 Da
• Monoisotopic Mass: 147.925 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 38.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1