Metabolite m-Iodohippuric acid

Name
m-Iodohippuric acid
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 301.073
Monoisotopic: 300.956016066
Chemical Formula
C9H8INO3
InChI Key
JFJVYCLGHWPODH-YWNMBFHISA-N
InChI
InChI=1S/C9H8INO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)/i10-4
IUPAC Name
2-{[3-(¹²³I)iodophenyl]formamido}acetic acid
SMILES
OC(=O)CNC(=O)C1=CC=CC([123I])=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0091000000-694967ee67915400f3e3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-0292000000-6b3f3642196da135b263
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-4f5036eab7c30329932a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-0f2b89d5ba7cd406f2c7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pc0-1590000000-6461690953f5eebac37f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0930000000-a2379da30955cec05bf2
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-148.78035
predicted
DeepCCS 1.0 (2019)
[M+H]+151.17595
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.08856
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.162 mg/mLALOGPS
logP1.87ALOGPS
logP1.45Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)2.66Chemaxon
pKa (Strongest Basic)-1.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.4 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity59.48 m3·mol-1Chemaxon
Polarizability22.94 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon