Metabolite 3,4-Dihydroxyphenylacetone

Name
3,4-Dihydroxyphenylacetone
Description
Not Available
Structure
Synonyms
Not Available
UNII
4161KA24ZB
CAS number
Not Available
Weight
Average: 166.1739
Monoisotopic: 166.062994186
Chemical Formula
C9H10O3
InChI Key
JQXBETDGCMQLMK-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5,11-12H,4H2,1H3
IUPAC Name
1-(3,4-dihydroxyphenyl)propan-2-one
SMILES
CC(=O)CC1=CC(O)=C(O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-2900000000-044f4ca784536b00397e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-0900000000-a33bdc42aab8e02f1603
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00r2-1900000000-5e23bee4a4fcbed43408
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-2900000000-980f33500ff5b34c35b3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2900000000-685f77d73df9d6c7f3fa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9400000000-fce2244e59dbaae769a7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05nf-9300000000-2c0c732fe6af9c97a684
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-141.3037379
predicted
DarkChem Lite v0.1.0
[M-H]-141.5914379
predicted
DarkChem Lite v0.1.0
[M-H]-133.08745
predicted
DeepCCS 1.0 (2019)
[M+H]+141.8380379
predicted
DarkChem Lite v0.1.0
[M+H]+141.8529379
predicted
DarkChem Lite v0.1.0
[M+H]+135.82124
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.5964379
predicted
DarkChem Lite v0.1.0
[M+Na]+141.5292379
predicted
DarkChem Lite v0.1.0
[M+Na]+144.47343
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0031132
ChemSpider
2043147
ChEBI
173748
ChEMBL
CHEMBL3638320
ZINC
ZINC000002598081
Predicted Properties
PropertyValueSource
Water Solubility4.46 mg/mLALOGPS
logP1.3ALOGPS
logP1.33Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.27Chemaxon
pKa (Strongest Basic)-6.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity44.88 m3·mol-1Chemaxon
Polarizability16.72 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon