1,3,5-Trimethoxybenzene
PubChem CID: 69301
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| Compound Synonyms | 1,3,5-Trimethoxybenzene, 621-23-8, Phloroglucinol trimethyl ether, sym-Trimethoxybenzene, Benzene, 1,3,5-trimethoxy-, 1,3,5-Trimethyoxybenzene, MFCD00008385, O,O,O-1,3,5-Trimethylresorcinol, EINECS 210-673-4, 00VJI3VG3D, NSC 90060, BRN 1307993, DTXSID0045963, CHEBI:31038, NSC-90060, DTXCID8025963, 1,3,5-Trimethoxybenzene (JAN), 4-06-00-07362 (Beilstein Handbook Reference), 1,3,5-TRIMETHOXYBENZENE [JAN], NCGC00095239-01, CAS-621-23-8, UNII-00VJI3VG3D, 1,3,5-Trimethoxy benzene, symTrimethoxybenzene, 1,5-Trimethoxybenzene, Spectrum_001404, 1,5-Trimethyoxybenzene, 1,3,5-trimethoxybenzol, 1,3,5Trimethyoxybenzene, Spectrum2_000426, Spectrum3_001030, Spectrum4_001163, Spectrum5_001766, 1,3,5 -trimethoxybenzene, 1,3,5-trimethoxy-benzene, 2,4,6-Trimethoxy-benzene, Benzene, 1,3,5trimethoxy, NCIOpen2_001419, SCHEMBL28493, BSPBio_002819, KBioGR_001765, KBioSS_001884, SPECTRUM231043, MLS002207155, SPBio_000412, CHEMBL1605492, O,O,O1,3,5Trimethylresorcinol, KBio2_001884, KBio2_004452, KBio2_007020, KBio3_002039, 1-3-5-TRIMETHOXYBENZENE, HMS1763E15, HMS1923E11, HY-Y0678, NSC90060, Tox21_111489, CCG-39953, s6294, AKOS000120577, Tox21_111489_1, CS-W009141, FT30631, NCGC00095239-02, NCGC00095239-03, NCGC00095239-05, AS-10870, SMR001306732, SY018307, NS00034923, P0250, PHLOROGLUCINOL TRIMETHYL ETHER [INCI], EN300-16208, D01792, D70893, 1,3,5-Trimethoxybenzene, ReagentPlus(R), >=99%, BRD-K81884069-001-02-8, BRD-K81884069-001-03-6, Q27114090, Z54718053, 1,3,5-Trimethoxybenzene, Vetec(TM) reagent grade, 98%, 1,3,5-Trimethoxybenzene, Standard for quantitative NMR, TraceCERT(R), InChI=1/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H, 210-673-4, ILW |
|---|---|
| Topological Polar Surface Area | 27.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer]. 1,3,5-Trimethoxybenzene is found in many foods, some of which are carob, coriander, plains prickly pear, and italian sweet red pepper. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 91.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00352, P51450, O75496, Q9NPD5, Q9Y6L6, Q03181 |
| Iupac Name | 1,3,5-trimethoxybenzene |
| Prediction Hob | 0.0 |
| Class | Phenol ethers |
| Target Id | NPT94 |
| Xlogp | 2.0 |
| Superclass | Benzenoids |
| Subclass | Anisoles |
| Molecular Formula | C9H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LKUDPHPHKOZXCD-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.605 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.535 |
| Synonyms | Phloroglucinol trimethyl ether, Sym-trimethoxybenzene, 1,3,5-Trimethoxybenzol, Trimethylphloroglucinol |
| Compound Name | 1,3,5-Trimethoxybenzene |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -2.2958904 |
| Inchi | InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3 |
| Smiles | COC1=CC(=CC(=C1)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anisoles |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rosa Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all