Metabolite Dopamine quinone
- Name
- Dopamine quinone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- CF3WT5K23D
- CAS number
- Not Available
- Weight
- Average: 151.1626
Monoisotopic: 151.063328537 - Chemical Formula
- C8H9NO2
- InChI Key
- PQPXZWUZIOASKS-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2
- IUPAC Name
- 4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-dione
- SMILES
- NCCC1=CC(=O)C(=O)C=C1
- Reactions
- Dopamine Dopamine quinone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 135.3961896 predictedDarkChem Lite v0.1.0 [M-H]- 135.2369896 predictedDarkChem Lite v0.1.0 [M-H]- 131.61191 predictedDeepCCS 1.0 (2019) [M+H]+ 135.9624896 predictedDarkChem Lite v0.1.0 [M+H]+ 136.1706896 predictedDarkChem Lite v0.1.0 [M+H]+ 135.44202 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.3777896 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.1929896 predictedDarkChem Lite v0.1.0 [M+Na]+ 144.78291 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0012219
- KEGG Compound
- C17755
- ChemSpider
- 142759
- ChEBI
- 74684
- Predicted Properties
Property Value Source Water Solubility 6.8 mg/mL ALOGPS logP -0.29 ALOGPS logP 0.47 Chemaxon logS -1.4 ALOGPS pKa (Strongest Basic) 10.08 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 60.16 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 43.65 m3·mol-1 Chemaxon Polarizability 15.25 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon