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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:44 UTC
Update Date2023-02-21 17:18:55 UTC
HMDB IDHMDB0029643
Secondary Accession Numbers
  • HMDB29643
Metabolite Identification
Common Name1,3,5-Trichloro-2-methoxybenzene
Description1,3,5-Trichloro-2-methoxybenzene, also known as methyl 2,4,6-trichlorophenyl ether or tyrene, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review a significant number of articles have been published on 1,3,5-Trichloro-2-methoxybenzene.
Structure
Data?1676999935
Synonyms
ValueSource
Methyl 2,4,6-trichlorophenyl etherChEBI
TyreneChEBI
1,3,5-Trichloro-2-methoxy-benzeneHMDB
1,3,5-Trichloro-2-methoxybenzene, 9ciHMDB
2,4,6-Trichloro-1-methoxybenzeneHMDB
2,4,6-Trichloro-anisoleHMDB
2,4,6-TrichloroanisoleHMDB
2,4.6-TrichloroanisoleHMDB
Anisole, 2,4,6-trichloro- (8ci)HMDB
Benzene, 1,3,5-trichloro-2-methoxy- (9ci)HMDB
TrichloroanisoleHMDB
1,3,5-Trichloro-2-methoxybenzeneChEBI
Chemical FormulaC7H5Cl3O
Average Molecular Weight211.473
Monoisotopic Molecular Weight209.940597903
IUPAC Name1,3,5-trichloro-2-methoxybenzene
Traditional Nametyrene
CAS Registry Number87-40-1
SMILES
COC1=C(Cl)C=C(Cl)C=C1Cl
InChI Identifier
InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
InChI KeyWCVOGSZTONGSQY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Ether
  • Organohalogen compound
  • Organic oxygen compound
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point61 - 62 °CNot Available
Boiling Point241.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.01 mg/mL at 20 °CNot Available
LogP4.11Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000814
KNApSAcK IDC00017818
Chemspider ID6620
KEGG Compound IDC11510
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6884
PDB IDNot Available
ChEBI ID19333
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1162861
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .