Metabolite 2-(4-hydroxyphenyl)acetaldehyde
- Name
- 2-(4-hydroxyphenyl)acetaldehyde
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- HDJ7B4KB3X
- CAS number
- Not Available
- Weight
- Average: 136.1479
Monoisotopic: 136.0524295 - Chemical Formula
- C8H8O2
- InChI Key
- IPRPPFIAVHPVJH-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2
- IUPAC Name
- 2-(4-hydroxyphenyl)acetaldehyde
- SMILES
- [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])=O
- Reactions
- Astemizole 2-(4-hydroxyphenyl)acetaldehyde and Tecastemizole
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 129.562447 predictedDarkChem Lite v0.1.0 [M-H]- 129.724747 predictedDarkChem Lite v0.1.0 [M-H]- 129.726647 predictedDarkChem Lite v0.1.0 [M-H]- 123.36162 predictedDeepCCS 1.0 (2019) [M+H]+ 130.762847 predictedDarkChem Lite v0.1.0 [M+H]+ 130.573847 predictedDarkChem Lite v0.1.0 [M+H]+ 130.730047 predictedDarkChem Lite v0.1.0 [M+H]+ 127.13096 predictedDeepCCS 1.0 (2019) [M+Na]+ 129.747747 predictedDarkChem Lite v0.1.0 [M+Na]+ 129.763447 predictedDarkChem Lite v0.1.0 [M+Na]+ 129.804347 predictedDarkChem Lite v0.1.0 [M+Na]+ 136.29521 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0003767
- KEGG Compound
- C03765
- ChemSpider
- 389113
- ChEBI
- 15621
- ZINC
- ZINC000000901834
- Wikipedia
- 4-Hydroxyphenylacetaldehyde
- Predicted Properties
Property Value Source Water Solubility 5.93 mg/mL ALOGPS logP 1.59 ALOGPS logP 1.15 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 9.5 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 38.42 m3·mol-1 Chemaxon Polarizability 13.87 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