3,4,5-Trimethoxytoluene
PubChem CID: 80922
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| Compound Synonyms | 3,4,5-Trimethoxytoluene, 6443-69-2, 1,2,3-Trimethoxy-5-methylbenzene, Benzene, 1,2,3-trimethoxy-5-methyl-, Toluene, 3,4,5-trimethoxy-, EINECS 229-239-0, MFCD00008397, CHEMBL156710, CHEBI:81354, DTXSID80214683, EC 229-239-0, 5-methyl-1,2,3-trimethoxybenzene, Benzene, 5-methyl-1,2,3-trimethoxy, 5-Methylpyrogallol trimethyl ether, 1,2,3-Trimethoxy-5-methyl-benzene, DZV7MLT5SB, 3,4,5-trimethoxy-toluene, 3,4,5-Trimethoxy toluene, (3,4,5-Trimethoxy)toluene, SCHEMBL171116, DTXCID10137174, 3,4,5-Trimethoxytoluene, 97%, BDBM50008538, AKOS000121615, AC-4356, CS-W017113, FT71325, AS-57893, SY030334, DB-021836, NS00004405, T1236, EN300-16619, C17822, D70896, Q27155292, Z56347223, 229-239-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 27.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COccOC))cccc6OC))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Phenol ethers |
| Description | 1,2,3-trimethoxy-5-methylbenzene is a member of the class of compounds known as anisoles. Anisoles are organic compounds containing a methoxybenzene or a derivative thereof. 1,2,3-trimethoxy-5-methylbenzene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2,3-trimethoxy-5-methylbenzene can be found in safflower and tea, which makes 1,2,3-trimethoxy-5-methylbenzene a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 135.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22303 |
| Iupac Name | 1,2,3-trimethoxy-5-methylbenzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT204 |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KCIZTNZGSBSSRM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -2.214 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.297 |
| Synonyms | 1,2,3-Trimethoxy-5-methyl-benzene, 1,2,3-Trimethoxy-5-methylbenzene, 3,4,5-Trimethoxytoluene, 5-Methyl-1,2,3-trimethoxybenzene, 5-Methylpyrogallol trimethyl ether, Benzene, 1,2,3-trimethoxy-5-methyl-, Benzene, 5-methyl-1,2,3-trimethoxy, Methoxyacetylene, Toluene, 3,4,5-trimethoxy-, 1,2,3-trimethoxy-5-methylbenzene, 3,4,5-trimethoxytoluene |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | 3,4,5-Trimethoxytoluene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 182.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2598962615384615 |
| Inchi | InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3 |
| Smiles | CC1=CC(=C(C(=C1)OC)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all