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Triclosan-methyl

CAT: 0804-HY-136441-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-136441-01Size:50 mg
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Description
Triclosan-methyl is a transformation product of triclosan. Triclosan is a bactericide in personal care products such as toothpaste, shampoos, and soaps. Triclosan is also a stabilizing agent in a multitude of detergents and cosmetics[1].
CAS Number
4640-01-1
UNSPSC
12352005
Hazard Statement
H302
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/triclosan-methyl.html
Purity
99.81
Solubility
DMSO : 40 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
COC1=C(C=CC(Cl)=C1)OC(C=CC(Cl)=C2)=C2Cl
Molecular Formula
C13H9Cl3O2
Molecular Weight
303.57
Precautions
H302
References & Citations
[1]Xijuan Chen, et al. Biodegradation of triclosan and formation of methyl-triclosan in activated sludge under aerobic conditions. Chemosphere. 2011 Jul;84 (4) :452-6.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Methyl triclosan

structure in first source

CAS Number4640-01-1
PubChem CID627458
IUPAC Name2,4-dichloro-1-(4-chloro-2-methoxyphenoxy)benzene
Molecular FormulaC13H9Cl3O2
Molecular Weight303.6
XLogP5.5
Topological Polar Surface Area18.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count18
Formal Charge0
Complexity265
SMILES
COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H9Cl3O2/c1-17-13-7-9(15)3-5-12(13)18-11-4-2-8(14)6-10(11)16/h2-7H,1H3
InChIKey
NLYDHBBTVWMLFD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl triclosan
CAS: 4640-01-1
CID: 627458
Formula: C13H9Cl3O2
MW: 303.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight303.6
XLogP35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass301.966813
Monoisotopic Mass301.966813
Topological Polar Surface Area18.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity265
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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