Metabolite Chloramphenicol 1,3-diacetate
- Name
- Chloramphenicol 1,3-diacetate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 407.2
Monoisotopic: 406.0334563 - Chemical Formula
- C15H16Cl2N2O7
- InChI Key
- RBAMFWWUJRFUPC-CHWSQXEVSA-N
- InChI
- InChI=1S/C15H16Cl2N2O7/c1-8(20)25-7-12(18-15(22)14(16)17)13(26-9(2)21)10-3-5-11(6-4-10)19(23)24/h3-6,12-14H,7H2,1-2H3,(H,18,22)/t12-,13-/m1/s1
- IUPAC Name
- (1R,2R)-3-(acetyloxy)-2-(2,2-dichloroacetamido)-1-(4-nitrophenyl)propyl acetate
- SMILES
- CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(C)=O)C1=CC=C(C=C1)[N+]([O-])=O
- Reactions
- Chloramphenicol succinate Chloramphenicol
- Chloramphenicol Chloramphenicol Sulfate
- Chloramphenicol Chloramphenicol Phosphate
- Chloramphenicol Chloramphenicol 3-acetate
- Chloramphenicol 3-acetate Chloramphenicol 1-acetate
- Chloramphenicol 1-acetate Chloramphenicol 1,3-diacetate
- Chloramphenicol 3-acetate Chloramphenicol 1-acetate
- Chloramphenicol Chloramphenicol Alcohol
- Chloramphenicol Alcohol Chloramphenicol Oxamic Acid
- Chloramphenicol Oxamic Acid Chloramphenicol Oxamyl Ethanolamine
- Chloramphenicol Oxamic Acid Chloramphenicol Oxamyl Glycine
- Chloramphenicol Alcohol Chloramphenicol Oxamic Acid
- Chloramphenicol Chloramphenicol Oxamic Acid
- Chloramphenicol Oxamic Acid Chloramphenicol Oxamyl Ethanolamine
- Chloramphenicol Oxamic Acid Chloramphenicol Oxamyl Glycine
- Chloramphenicol Chloramphenicol Aryl Amine
- Chloramphenicol Aryl Amine Chloramphenicol Aryl Amide
- Chloramphenicol Chloramphenicol Base
- Chloramphenicol Base Chloramphenicol Base N-acetyl
- Chloramphenicol Chloramphenicol Glucuronide
- Chloramphenicol succinate Chloramphenicol
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.39574 predictedDeepCCS 1.0 (2019) [M+H]+ 176.75404 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.84718 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 141387
- ChEMBL
- CHEMBL4168656
- Predicted Properties
Property Value Source Water Solubility 0.0171 mg/mL ALOGPS logP 2.09 ALOGPS logP 1.76 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 8.83 Chemaxon pKa (Strongest Basic) -6.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 124.84 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 90.5 m3·mol-1 Chemaxon Polarizability 36.6 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