| Common Name |
1,2,3,5-Tetrachloro-4-methoxybenzene
| Description |
Off-odour component of flour, etc. stored in contaminated jute sacks1,2,3,5-Tetrachloro-4-methoxybenzene belongs to the family of Anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29627 (1,2,3,5-Tetrachloro-4-methoxybenzene)
| Synonyms |
| Value |
Source |
1,2,3,5-tetrachloro-4-Methoxy-benzeneHMDB
2,3,4,6-tetrachloro-AnisoleHMDB
2,3,4,6-TetrachloroanisoleHMDB
2,4,5,6-TetrachloroanisoleHMDB
Methyl 2,3,4,6-tetrachlorophenyl etherHMDB
| Chemical Formlia |
C7H4Cl4O
| Average Molecliar Weight |
245.918
| Monoisotopic Molecliar Weight |
243.901625578
| IUPAC Name |
1,2,3,5-tetrachloro-4-methoxybenzene
| Traditional Name |
2,3,4,6-tetrachloroanisole
| CAS Registry Number |
938-22-7
| SMILES |
COC1=C(Cl)C=C(Cl)C(Cl)=C1Cl
| InChI Identifier |
InChI=1S/C7H4Cl4O/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3
| InChI Key |
ITXDBGLYYSJNPK-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
| Kingdom |
Organic compounds
| Super Class |
Benzenoids
| Class |
Benzene and substituted derivatives
| Sub Class |
Phenol ethers
| Direct Parent |
Anisoles
| Alternative Parents |
Methoxybenzenes
Chlorobenzenes
Alkyl aryl ethers
Aryl chlorides
Organochlorides
Hydrocarbon derivatives
| Substituents |
Methoxybenzene
Anisole
Halobenzene
Chlorobenzene
Alkyl aryl ether
Aryl halide
Aryl chloride
Ether
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point64 – 65 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP4.75Not Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.0034 mg/mLALOGPS
logP4.63ALOGPS
logP4.23ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.74 m3·mol-1ChemAxon
Polarizability20.38 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted GC-MS |
Predicted GC-MS Spectrum – GC-MSNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000797
| KNApSAcK ID |
Not Available
| Chemspider ID |
13058
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29627
| Metagene Link |
HMDB29627
| METLIN ID |
Not Available
| PubChem Compound |
13647
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: PD 117519
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 22999879