Metabolite 3-hydroxy-4-methoxyanisole
- Name
- 3-hydroxy-4-methoxyanisole
- Description
- Not Available
- Structure
Structure for 3-hydroxy-4-methoxyanisole
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 154.165
Monoisotopic: 154.062994182 - Chemical Formula
- C8H10O3
- InChI Key
- KYFBKHRLIHDKPB-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H10O3/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5,9H,1-2H3
- IUPAC Name
- 2,5-dimethoxyphenol
- SMILES
- COC1=CC(O)=C(OC)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 136.898946 predictedDarkChem Lite v0.1.0 [M-H]- 136.781246 predictedDarkChem Lite v0.1.0 [M-H]- 128.42473 predictedDeepCCS 1.0 (2019) [M+H]+ 137.421646 predictedDarkChem Lite v0.1.0 [M+H]+ 137.175246 predictedDarkChem Lite v0.1.0 [M+H]+ 132.25539 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.755146 predictedDarkChem Lite v0.1.0 [M+Na]+ 136.818346 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.57916 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 4473905
- ZINC
- ZINC000013376191
- Predicted Properties
Property Value Source Water Solubility 11.5 mg/mL ALOGPS logP 1.33 ALOGPS logP 1.35 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 9.88 Chemaxon pKa (Strongest Basic) -4.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.69 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 40.97 m3·mol-1 Chemaxon Polarizability 15.71 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon