Metabolite Methanol
- Name
- Methanol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Y4S76JWI15
- CAS number
- Not Available
- Weight
- Average: 32.0419
Monoisotopic: 32.02621475 - Chemical Formula
- CH4O
- InChI Key
- OKKJLVBELUTLKV-UHFFFAOYSA-N
- InChI
- InChI=1S/CH4O/c1-2/h2H,1H3
- IUPAC Name
- methanol
- SMILES
- CO
- Reactions
- Esmolol Methanol
- Methyl nicotinate Methanol and Niacin
- Diroximel fumarate 2-hydroxyethyl succinimide, Methanol, Monomethyl fumarate, and RDC-8439
- Monomethyl fumarate Citric acid, Fumaric acid, and Glucose
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 111.444725 predictedDeepCCS 1.0 (2019) [M+H]+ 113.26342 predictedDeepCCS 1.0 (2019) [M+Na]+ 120.33862 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001875
- KEGG Compound
- C00132
- ChemSpider
- 864
- ChEBI
- 17790
- ChEMBL
- CHEMBL14688
- PDBe Ligand
- MOH
- Wikipedia
- Methanol
- Predicted Properties
Property Value Source Water Solubility 519.0 mg/mL ALOGPS logP -1.4 ALOGPS logP -0.52 Chemaxon logS 1.21 ALOGPS pKa (Strongest Acidic) 15.78 Chemaxon pKa (Strongest Basic) -2.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 8.26 m3·mol-1 Chemaxon Polarizability 3.38 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon