Metabolite 6-Hydroxydopamine

Name
6-Hydroxydopamine
Description
Not Available
Structure
Similar Structures
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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-8900000000-ec968317710bfa0af4b1
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0uk9-0900000000-c39da540b6c679cdf01d
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0udi-0900000000-f41c773935ebd031beb2
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0pdr-4900000000-4462df383c91a9168490
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-f4e280bdad720f7c3fed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-4a131295c4e735db3944
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-1900000000-20aca3f468ed916d3668
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-1900000000-9f7f3f2d58c9e6a99010
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-9500000000-7b297bf5812917ca03a0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9300000000-6fb64a9f7f81029d7c28
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-140.8307961
predicted
DarkChem Lite v0.1.0
[M-H]-141.0400961
predicted
DarkChem Lite v0.1.0
[M-H]-134.54318
predicted
DeepCCS 1.0 (2019)
[M+H]+141.5016961
predicted
DarkChem Lite v0.1.0
[M+H]+142.2908961
predicted
DarkChem Lite v0.1.0
[M+H]+138.37169
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.4995961
predicted
DarkChem Lite v0.1.0
[M+Na]+141.4630961
predicted
DarkChem Lite v0.1.0
[M+Na]+147.80922
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0001537
ChemSpider
4463
BindingDB
81264
ChEBI
78741
ChEMBL
CHEMBL337702
ZINC
ZINC000000039112
Wikipedia
Oxidopamine
Predicted Properties
PropertyValueSource
Water Solubility6.08 mg/mLALOGPS
logP-0.91ALOGPS
logP-0.15Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.85Chemaxon
pKa (Strongest Basic)9.17Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area86.71 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity45.23 m3·mol-1Chemaxon
Polarizability17.03 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon