Metabolite Alcoifosfamide
- Name
- Alcoifosfamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 279.101
Monoisotopic: 278.035384346 - Chemical Formula
- C7H17Cl2N2O3P
- InChI Key
- JOAQXFLTMDRBOD-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H17Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h12H,1-7H2,(H2,10,11,13)
- IUPAC Name
- 3-({bis[(2-chloroethyl)amino]phosphoryl}oxy)propan-1-ol
- SMILES
- OCCCOP(=O)(NCCCl)NCCCl
- Reactions
- Ifosfamide 4-Hydroxyifosfamide
- 4-Hydroxyifosfamide 4-Ketoifosfamide
- 4-Hydroxyifosfamide aldoifosfamide
- aldoifosfamide Alcoifosfamide
- aldoifosfamide Carboxylifosfamide
- aldoifosfamide Acrolein
- Acrolein Acrylic Acid
- aldoifosfamide Isophosphamide mustard
- Isophosphamide mustard Ifosforamide Aziridinium
- 4-Hydroxyifosfamide 4-Thioifosfamide
- Ifosfamide 4-Hydroxyifosfamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.5548647 predictedDarkChem Lite v0.1.0 [M-H]- 152.65747 predictedDeepCCS 1.0 (2019) [M+H]+ 158.2592647 predictedDarkChem Lite v0.1.0 [M+H]+ 155.42528 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.7883647 predictedDarkChem Lite v0.1.0 [M+Na]+ 163.76729 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060693
- KEGG Compound
- C16558
- ChemSpider
- 8441068
- ChEBI
- 80565
- ZINC
- ZINC000030731106
- Predicted Properties
Property Value Source Water Solubility 6.97 mg/mL ALOGPS logP -0.16 ALOGPS logP -0.65 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 14.41 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 70.59 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 61.84 m3·mol-1 Chemaxon Polarizability 26.13 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon