1,2-Dimethoxybenzene
PubChem CID: 7043
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| Compound Synonyms | 1,2-Dimethoxybenzene, Veratrole, 91-16-7, Veratrol, O-DIMETHOXYBENZENE, Pyrocatechol dimethyl ether, Catechol dimethyl ether, Benzene, 1,2-dimethoxy-, 2-Methoxyanisole, 2-Dimethoxybenzol, O,O-Dimethyl catechol, Synthol, Benzene, o-dimethoxy-, Brenzkatechindimethylether, FEMA No. 3799, Orthodimethoxybenzene, methylguaiacol, MFCD00008357, Dimethylether pyrokatechinu, EINECS 202-045-3, UNII-61WJZ2Q41I, NSC 16934, o-dimethoxy-benzene, 61WJZ2Q41I, DIMETHOXYBENZENE, DTXSID7047065, CHEBI:59114, AI3-02281, 1,2-dimethoxy-benzene, VERATROLE [MI], NSC-16934, ortho-dimethyl hydroquinone, VERATROL [WHO-DD], CHEMBL1668603, DTXCID5027065, EC 202-045-3, 1,2-DIMETHOXYBENZENE [FHFI], Veratrole (1,2-Dimethoxybenzene), 1,2-Dimethoxybenzene puriss., Guaiacol methylether, 1,2-dimethoxy benzene, 1,2-Dimethoxybenzene (veratrole), Dimethylether pyrokatechinu [Czech], 2Methoxyanisole, 2Dimethoxybenzol, oDimethoxybenzene, dimethoxy benzene, Guaiacol Imp. C (EP), 1,2-Dimethoxybenzene, Veratrole, Guaiacol Impurity C, Benzene, odimethoxy, 1,2Dimethoxybenzene, catechol dimethylether, O,ODimethyl catechol, Benzene, 1,2dimethoxy, bmse010219, NCIOpen2_004258, WLN: 1OR BO1, ghl.PD_Mitscher_leg0.397, Veratrole, o-Dimethoxybenzene, SCHEMBL105872, FEMA 3799, CS-B1822, HY-B1812, NSC16934, Tox21_302297, BBL011562, BDBM50336488, STL146732, 1,2-Dimethoxybenzene, >=99%, FG, AKOS000120951, CCG-327696, FD31519, CAS-91-16-7, NCGC00256103-01, AS-12860, PD158007, SY001445, DB-013756, D0627, NS00006452, 1,2-Dimethoxybenzene, ReagentPlus(R), 99%, EN300-16122, D70447, 1,2-Dimethoxybenzene, puriss., >=99.0% (GC), Q131994, 1,2-Dimethoxybenzene, Vetec(TM) reagent grade, 98%, Z53833941, F1908-0109, 202-045-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccccc6OC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Food additive listed in the EAFUS Food Additive Database (Jan 2001). Found in raw and cooked foods, e.g. cheeses, grapes and asparagus 1,2-Dimethoxybenzene, commonly known as veratrole, is a chemical compound with the formula C6H4(OCH3)2. It is the dimethyl ether derived from pyrocatechol. Veratrole is slightly soluble in water, but miscible in all organic solvents. It is a building block for the organic synthesis of other aromatic compounds. Veratrole is relatively electron-rich and thus readily undergoes electrophilic substitution. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 81.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00915, P00918, Q16790, O43570, P22748, P23280, Q3SZX4, Q9ULX7, P43166 |
| Iupac Name | 1,2-dimethoxybenzene |
| Prediction Hob | 0.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT947, NPT233, NPT948, NPT949, NPT1062, NPT1063, NPT954, NPT955 |
| Xlogp | 1.6 |
| Superclass | Benzenoids |
| Subclass | Methoxybenzenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABDKAPXRBAPSQN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -1.868 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | 1.565 |
| Synonyms | 2-Dimethoxybenzol, 2-Methoxyanisole, Benzene, o-dimethoxy-, Catechol dimethyl ether, FEMA 3799, Guaiacol methylether, Methyl guaiacol, O-Dimethoxy-benzene, O-Dimethoxybenzene, o,o-Dimethyl catechol, Orthodimethoxybenzene, Pyrocatechol dimethyl ether, Synthol, Veratrol, Veratrole, O,O-Dimethyl catechol, 1,2-Dimethoxybenzene, 1,2-dimethoxy-benzene, 1,2-dimethoxybenzene, 1,2-dimethoxybenzene (veratrole), veratrol, veratrole |
| Substituent Name | O-dimethoxybenzene, Dimethoxybenzene, Phenol ether, Anisole, Alkyl aryl ether, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | 1,2-Dimethoxybenzene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 138.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.0166291999999997 |
| Inchi | InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3 |
| Smiles | COC1=CC=CC=C1OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dimethoxybenzenes |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699118 - 4. Outgoing r'ship
FOUND_INto/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764 - 9. Outgoing r'ship
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