Metabolite Aripiprazole unnamed metabolite 3

Name
Aripiprazole unnamed metabolite 3
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 176.98
Monoisotopic: 175.9431847
Chemical Formula
C6H2Cl2O2
InChI Key
USAYMJGCALIGIG-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl2O2/c7-5-3(9)1-2-4(10)6(5)8/h1-2H
IUPAC Name
2,3-dichlorocyclohexa-2,5-diene-1,4-dione
SMILES
ClC1=C(Cl)C(=O)C=CC1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-fc5321faa7687f47db74
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-ff67d9dc2f2b7dda1a3b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-716a086959063c436bd3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-008d-9800000000-b0de07ddc64d2400b592
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dm-5900000000-bc8b6e0b14889302ed70
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3900000000-1cc77142e4535a3f65c8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-127.07904
predicted
DeepCCS 1.0 (2019)
[M+H]+130.8129
predicted
DeepCCS 1.0 (2019)
[M+Na]+139.65067
predicted
DeepCCS 1.0 (2019)
ChemSpider
122043
Predicted Properties
PropertyValueSource
Water Solubility0.625 mg/mLALOGPS
logP1.68ALOGPS
logP1.8Chemaxon
logS-2.4ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area34.14 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity40.61 m3·mol-1Chemaxon
Polarizability13.95 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon