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Record Information
Version1.0
Creation Date2016-05-19 01:34:06 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004079
Identification
Common NameSilvex (2,4,5-TP)
ClassSmall Molecule
Description
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC9H6Cl3O3
Average Molecular Mass268.490 g/mol
Monoisotopic Mass266.939 g/mol
CAS Registry Number93-72-1
IUPAC Name2-(2,4,5-trichlorophenoxy)propanoate
Traditional Name2-(2,4,5-trichlorophenoxy)propanoate
SMILESCC(OC1=C(Cl)C=C(Cl)C(Cl)=C1)C([O-])=O
InChI IdentifierInChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)/p-1
InChI KeyZLSWBLPERHFHIS-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub Class2-phenoxypropionic acids
Direct Parent2-phenoxypropionic acids
Alternative Parents
Substituents
  • 2-phenoxypropionic acid
  • Phenoxyacetate
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.048 g/LALOGPS
logP3.78ALOGPS
logP3.67ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)2.7ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity68.35 m³·mol⁻¹ChemAxon
Polarizability22.79 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-831268783ffdf59ce73cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-2090000000-86f772308ebdb436b6deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kjr-8940000000-a2c2925a45e23989d8cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-3765c3bb0f8b21b9df26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1090000000-d6bfe743dda6ee0735c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0hg2-4950000000-2d80a94a06477642f4fcView in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID22173987
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available