Metabolite 3-Hydroxychlorpropamide

Name
3-Hydroxychlorpropamide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 292.739
Monoisotopic: 292.028455311
Chemical Formula
C10H13ClN2O4S
InChI Key
RXFPYNAVFFDUJE-UHFFFAOYSA-N
InChI
InChI=1S/C10H13ClN2O4S/c1-2-5-12-10(15)13-18(16,17)7-3-4-8(11)9(14)6-7/h3-4,6,14H,2,5H2,1H3,(H2,12,13,15)
IUPAC Name
N-(4-chloro-3-hydroxybenzenesulfonyl)propane-1-carbamimidic acid
SMILES
CCCN=C(O)NS(=O)(=O)C1=CC(O)=C(Cl)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000x-9540000000-32a696ffbd1c5d5bbb9f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-6978a223d7acd67d4d9e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-0090000000-2e3964ac9e221e49099b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9710000000-0a66be6ca96ae0c32115
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1290000000-a123a9b88a5d11b413d8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-7910000000-9e3064d4e2c00bc770d1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9010000000-7cc1e855ca48ee75dc35
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-63a8103d43eb26f1be33
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-95fb8a6c9bf6ff02fd3b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-3920000000-6d58963af357392fedab
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0490000000-130fc4a36b2ef497d936
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-7910000000-4b20460e522bbdf8f348
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-9020000000-c72f9e2ba0b821ada585
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-168.9201267
predicted
DarkChem Lite v0.1.0
[M-H]-168.9201267
predicted
DarkChem Lite v0.1.0
[M-H]-162.55351
predicted
DeepCCS 1.0 (2019)
[M-H]-162.55351
predicted
DeepCCS 1.0 (2019)
[M+H]+169.8469267
predicted
DarkChem Lite v0.1.0
[M+H]+169.8469267
predicted
DarkChem Lite v0.1.0
[M+H]+164.91151
predicted
DeepCCS 1.0 (2019)
[M+H]+164.91151
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.9720267
predicted
DarkChem Lite v0.1.0
[M+Na]+168.9720267
predicted
DarkChem Lite v0.1.0
[M+Na]+171.00465
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.00465
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0014025
ChemSpider
30776729
ChEBI
143302
ZINC
ZINC000095617666
Predicted Properties
PropertyValueSource
Water Solubility0.285 mg/mLALOGPS
logP1.74ALOGPS
logP2.46Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)1.68Chemaxon
pKa (Strongest Basic)-0.63Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area98.99 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity67.94 m3·mol-1Chemaxon
Polarizability27.13 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon