Metabolite 6-Hydroxydopamine
- Name
- 6-Hydroxydopamine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 8HW4YBZ748
- CAS number
- Not Available
- Weight
- Average: 169.1778
Monoisotopic: 169.073893223 - Chemical Formula
- C8H11NO3
- InChI Key
- DIVDFFZHCJEHGG-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2
- IUPAC Name
- 5-(2-aminoethyl)benzene-1,2,4-triol
- SMILES
- NCCC1=C(O)C=C(O)C(O)=C1
- Reactions
- Dopamine 6-Hydroxydopamine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 140.8307961 predictedDarkChem Lite v0.1.0 [M-H]- 141.0400961 predictedDarkChem Lite v0.1.0 [M-H]- 134.54318 predictedDeepCCS 1.0 (2019) [M+H]+ 141.5016961 predictedDarkChem Lite v0.1.0 [M+H]+ 142.2908961 predictedDarkChem Lite v0.1.0 [M+H]+ 138.37169 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.4995961 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.4630961 predictedDarkChem Lite v0.1.0 [M+Na]+ 147.80922 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001537
- ChemSpider
- 4463
- BindingDB
- 81264
- ChEBI
- 78741
- ChEMBL
- CHEMBL337702
- ZINC
- ZINC000000039112
- Wikipedia
- Oxidopamine
- Predicted Properties
Property Value Source Water Solubility 6.08 mg/mL ALOGPS logP -0.91 ALOGPS logP -0.15 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 9.85 Chemaxon pKa (Strongest Basic) 9.17 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 86.71 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 45.23 m3·mol-1 Chemaxon Polarizability 17.03 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon