Metabolite Hippuric acid
- Name
- Hippuric acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 179.1727
Monoisotopic: 179.058243159 - Chemical Formula
- C9H9NO3
- InChI Key
- QIAFMBKCNZACKA-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
- IUPAC Name
- 2-(phenylformamido)acetic acid
- SMILES
- OC(=O)CNC(=O)C1=CC=CC=C1
- Reactions
- Isocarboxazid Hippuric acid
- Dichlorobenzyl alcohol Hippuric acid
- Ginkgo biloba 3,4-Dihydroxybenzoic Acid, 3-Methoxy-4-hydroxyhippuric acid, 4-Hydroxyhippuric acid, 4-hydroxybenzoic acid, Hippuric acid, and Vanillic acid
- Fluoxetine 4-Trifluoromethylphenol
- 4-Trifluoromethylphenol Hippuric acid
- Balsam of Peru Benzyl alcohol
- Benzyl alcohol Benzoic acid
- Benzoic acid Hippuric acid
- Benzyl alcohol Benzoic acid
- Amphetamine Phenylacetone
- Phenylacetone Benzoic acid
- Benzoic acid Hippuric acid
- Phenylacetone Benzoic acid
- Fluoxetine Norfluoxetine
- Norfluoxetine Norfluoxetine glucuronide
- Norfluoxetine Norfluoxetine alcohol
- Norfluoxetine alcohol Norfluoxetine acid
- Norfluoxetine 4-Trifluoromethylphenol
- 4-Trifluoromethylphenol Hippuric acid
- Lisdexamfetamine Dextroamphetamine and Lysine
- Dextroamphetamine Norephedrine
- Dextroamphetamine 4-Hydroxy-d-amphetamine
- 4-Hydroxy-d-amphetamine 4-Hydroxy-norephedrine
- Dextroamphetamine Phenylacetone
- Phenylacetone Benzoic acid
- Benzoic acid Hippuric acid
- Phenylacetone Benzoic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 141.4546551 predictedDarkChem Lite v0.1.0 [M-H]- 141.6015551 predictedDarkChem Lite v0.1.0 [M-H]- 141.7066551 predictedDarkChem Lite v0.1.0 [M-H]- 133.31396 predictedDeepCCS 1.0 (2019) [M-H]- 141.4546551 predictedDarkChem Lite v0.1.0 [M-H]- 141.6015551 predictedDarkChem Lite v0.1.0 [M-H]- 141.7066551 predictedDarkChem Lite v0.1.0 [M-H]- 133.31396 predictedDeepCCS 1.0 (2019) [M+H]+ 142.0907551 predictedDarkChem Lite v0.1.0 [M+H]+ 139.9377485 predictedDarkChem Standard v0.1.0 [M+H]+ 142.4117551 predictedDarkChem Lite v0.1.0 [M+H]+ 135.77896 predictedDeepCCS 1.0 (2019) [M+H]+ 142.0907551 predictedDarkChem Lite v0.1.0 [M+H]+ 139.9377485 predictedDarkChem Standard v0.1.0 [M+H]+ 142.4117551 predictedDarkChem Lite v0.1.0 [M+H]+ 135.77896 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.2846551 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.3169551 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.5438551 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.72778 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.2846551 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.3169551 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.5438551 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.72778 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000714
- KEGG Compound
- C01586
- ChemSpider
- 451
- BindingDB
- 50009999
- ChEBI
- 18089
- ChEMBL
- CHEMBL461
- ZINC
- ZINC000006344064
- PDBe Ligand
- GZB
- Wikipedia
- Hippuric_acid
- Predicted Properties
Property Value Source Water Solubility 1.18 mg/mL ALOGPS logP 0.23 ALOGPS logP 0.53 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 3.59 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.4 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 46.12 m3·mol-1 Chemaxon Polarizability 17.55 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon