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1,2,3-Trimethoxybenzene

PubChem CID: 12462

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Compound Synonyms 1,2,3-TRIMETHOXYBENZENE, 634-36-6, Pyrogallol trimethyl ether, Tri-O-methylpyrogallol, Benzene, 1,2,3-trimethoxy-, Trimethoxybenzene, Methylsyringol (VAN), UNII-MRE1O894FG, 1,2,3-trimethoxy benzene, MRE1O894FG, MFCD00008358, 1,2,3-Trimethoxybenzen, EINECS 211-207-2, NSC 10124, NSC-10124, Benzene, trimethoxy-, AI3-02077, DTXSID1060899, CHEBI:86529, CRUILBNAQILVHZ-UHFFFAOYSA-, 1,2,3-trimethoxy-benzene, TriOmethylpyrogallol, 1,3-Trimethoxybenzene, 2,3,4-trimethoxybenzene, 1.2.3-Trimethoxybenzene, 3,4,5-Trimethoxybenzene, bmse010218, Benzene, 1,2,3trimethoxy, Cambridge id 5108143, SCHEMBL151213, DTXCID1043831, 1,2,3-Trimethoxybenzene, 98%, HMS1577E02, BCP33591, NSC10124, 1,2,3-TMB, STK499049, AKOS000120025, CS-W017808, FT71382, HY-W017092, AS-12689, PD158341, SY036393, DB-003154, NS00009609, T1102, EN300-20240, D70961, AH-034/32464032, Pyrogallol trimethyl ether, Benzene, 1,2,3-trimethoxy-, Q27159216, F0001-1721, Z104477452, 211-207-2
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
Heavy Atom Count 12.0
Classyfire Class Phenol ethers
Description 1,2,3-trimethoxybenzene, also known as methylsyringol or pyrogallol trimethyl ether, 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-trimethoxybenzene is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2,3-trimethoxybenzene can be found in tea, which makes 1,2,3-trimethoxybenzene a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Anisoles
Isotope Atom Count 0.0
Molecular Complexity 115.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,2,3-trimethoxybenzene
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 1.5
Gsk 4 400 Rule True
Molecular Formula C9H12O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key CRUILBNAQILVHZ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3333333333333333
Logs -1.911
Rotatable Bond Count 3.0
Logd 1.294
Synonyms 1,2, 3-Trimethoxybenzene, 1,2,3-Trimethoxybenzene, 1,2,3-Trimethoxybenzene (methylsyringol), Benzene, 1,2,3-trimethoxy-, Methylsyringol, Methylsyringol (van), Pyrogallol trimethyl ether, Tri-o-methylpyrogallol, Trimethoxybenzene, 1, 2, 3-trimethoxybenzene
Esol Class Soluble
Functional Groups cOC
Compound Name 1,2,3-Trimethoxybenzene
Prediction Hob Swissadme 0.0
Exact Mass 168.079
Formal Charge 0.0
Monoisotopic Mass 168.079
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 168.19
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 -2.0186904
Inchi InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3
Smiles COC1=C(C(=CC=C1)OC)OC
Nring 1.0
Defined Bond Stereocenter Count 0.0
Egan Rule True