Metabolite Olsalazine-O-sulfate

Name
Olsalazine-O-sulfate
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Olsalazine-S
UNII
Not Available
CAS number
116430-58-1
Weight
Average: 382.3
Monoisotopic: 382.010701084
Chemical Formula
C14H10N2O9S
InChI Key
VMGXLRXDXJZSTP-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N2O9S/c17-11-3-1-7(5-9(11)13(18)19)15-16-8-2-4-12(25-26(22,23)24)10(6-8)14(20)21/h1-6,17H,(H,18,19)(H,20,21)(H,22,23,24)
IUPAC Name
5-{2-[3-carboxy-4-(sulfooxy)phenyl]diazen-1-yl}-2-hydroxybenzoic acid
SMILES
OC(=O)C1=C(O)C=CC(=C1)N=NC1=CC(C(O)=O)=C(OS(O)(=O)=O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0019000000-80141e88a16f9d84d527
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1109000000-672633196928da94fa94
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0039000000-7ea757ca1950c08b5d56
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000m-5149000000-7f27d79de0f982e8903f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9010000000-d7f45c429c2314d337e0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0192000000-c353eecd42db4c150d38
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Human Metabolome Database
HMDB0060600
Predicted Properties
PropertyValueSource
Water Solubility0.0737 mg/mLALOGPS
logP0.66ALOGPS
logP1.22Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-2.9Chemaxon
pKa (Strongest Basic)-0.2Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area183.15 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity88.84 m3·mol-1Chemaxon
Polarizability34.04 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon