Metabolite 6-Hydroxyketamine

Name
6-Hydroxyketamine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
81395-75-7
Weight
Average: 253.725
Monoisotopic: 253.086956468
Chemical Formula
C13H16ClNO2
InChI Key
WAXHSFGMMWDOAE-UHFFFAOYSA-N
InChI
InChI=1S/C13H16ClNO2/c1-15-13(8-4-7-11(16)12(13)17)9-5-2-3-6-10(9)14/h2-3,5-6,11,15-16H,4,7-8H2,1H3
IUPAC Name
2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one
SMILES
[H]N(C)C1(CCCC(O)C1=O)C1=CC=CC=C1Cl
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-0900000000-035b48943fcab07ed192
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-a5ad030ca5bc16aac182
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pi0-0190000000-bb57450eafd94d6041a1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0190000000-0931447518ea435523b0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w90-1930000000-4af24442fb482955e3dc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05gr-4950000000-2f790a4c59e2f3a78108
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-4910000000-92add19f7d9f77cf7d65
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-154.7379258
predicted
DarkChem Lite v0.1.0
[M-H]-153.59798
predicted
DeepCCS 1.0 (2019)
[M+H]+154.5174258
predicted
DarkChem Lite v0.1.0
[M+H]+155.95598
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.7721258
predicted
DarkChem Lite v0.1.0
[M+Na]+162.20345
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060550
ChemSpider
117908
ChEBI
192729
ChEMBL
CHEMBL3544560
Predicted Properties
PropertyValueSource
Water Solubility1.32 mg/mLALOGPS
logP1.46ALOGPS
logP2.48Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)13.34Chemaxon
pKa (Strongest Basic)6.74Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.33 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity67.05 m3·mol-1Chemaxon
Polarizability25.79 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon