CID 57450254
PubChem CID: 57450254
Connections displayed (default: 10).
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| Topological Polar Surface Area | 27.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | 1,2,3-trimethoxy-5-ethylbenzene is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2,3-trimethoxy-5-ethylbenzene can be found in tea, which makes 1,2,3-trimethoxy-5-ethylbenzene a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 135.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Nih Violation | False |
| Class | Phenol ethers |
| Xlogp | 1.8 |
| Superclass | Benzenoids |
| Is Pains | False |
| Subclass | Anisoles |
| Molecular Formula | C10H13O3 |
| Inchi Key | RZJRTUMXCDSWJK-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Compound Name | CID 57450254 |
| Kingdom | Organic compounds |
| Exact Mass | 181.086 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 181.086 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 181.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C10H13O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1H2,2-4H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[CH2] |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anisoles |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all