Metabolite 2-hydroxy-4-trifluoromethyl benzoic acid

Name
2-hydroxy-4-trifluoromethyl benzoic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
UKY7YRE9E9
CAS number
Not Available
Weight
Average: 206.1187
Monoisotopic: 206.019078641
Chemical Formula
C8H5F3O3
InChI Key
XMLFPUBZFSJWCN-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O3/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)
IUPAC Name
2-hydroxy-4-(trifluoromethyl)benzoic acid
SMILES
OC(=O)C1=C(O)C=C(C=C1)C(F)(F)F
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052r-1920000000-c2e6f654f7493ecf208d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-e8e3a717e53c6348ac19
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-f8ec7a57772cf16f804d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0910000000-3da848953f05d5d0f689
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-0ca0723637f40b945ad4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1900000000-5e7b38cb2cd61c732048
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9300000000-753a9ee3b9268a53233f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.5884519
predicted
DarkChem Lite v0.1.0
[M-H]-142.68724
predicted
DeepCCS 1.0 (2019)
[M+H]+136.1858519
predicted
DarkChem Lite v0.1.0
[M+H]+145.08282
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.1306519
predicted
DarkChem Lite v0.1.0
[M+Na]+151.26399
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060715
ChemSpider
144276
ChEBI
174020
ChEMBL
CHEMBL3244577
ZINC
ZINC000002380356
Predicted Properties
PropertyValueSource
Water Solubility3.19 mg/mLALOGPS
logP2.79ALOGPS
logP2.86Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)2.76Chemaxon
pKa (Strongest Basic)-6.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity41.27 m3·mol-1Chemaxon
Polarizability15.32 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon