Metabolite ether glucuronide ofN-(2-methyl-3-chloro-4-hydroxyphenyl)-anthranilic acid
- Name
- ether glucuronide ofN-(2-methyl-3-chloro-4-hydroxyphenyl)-anthranilic acid
- Description
- Not Available
- Structure
Structure for ether glucuronide ofN-(2-methyl-3-chloro-4-hydroxyphenyl)-anthranilic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 425.82
Monoisotopic: 425.0877443 - Chemical Formula
- C19H20ClNO8
- InChI Key
- FXELLGJXLMLERJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H20ClNO8/c1-8-10(21-11-5-3-2-4-9(11)17(25)26)6-7-12(13(8)20)28-19-16(24)14(22)15(23)18(27)29-19/h2-7,14-16,18-19,21-24,27H,1H3,(H,25,26)
- IUPAC Name
- 2-({3-chloro-2-methyl-4-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]phenyl}amino)benzoic acid
- SMILES
- CC1=C(Cl)C(OC2OC(O)C(O)C(O)C2O)=CC=C1NC1=CC=CC=C1C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.49419 predictedDeepCCS 1.0 (2019) [M+H]+ 187.8522 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.9013 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.93 mg/mL ALOGPS logP 1.31 ALOGPS logP 3.18 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 3.89 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 148.71 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 100.84 m3·mol-1 Chemaxon Polarizability 40.32 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon