Metabolite 4-Ketoifosfamide
- Name
- 4-Ketoifosfamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- PQS241MB7I
- CAS number
- Not Available
- Weight
- Average: 275.069
Monoisotopic: 274.004084218 - Chemical Formula
- C7H13Cl2N2O3P
- InChI Key
- PEZLCTIXHCOEOG-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H13Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h1-6H2,(H,10,13)
- IUPAC Name
- 3-(2-chloroethyl)-2-[(2-chloroethyl)amino]-1,3,2lambda5-oxazaphosphinane-2,4-dione
- SMILES
- ClCCNP1(=O)OCCC(=O)N1CCCl
- 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]- 148.2049578 predictedDarkChem Lite v0.1.0 [M-H]- 143.96184 predictedDeepCCS 1.0 (2019) [M+H]+ 149.0235578 predictedDarkChem Lite v0.1.0 [M+H]+ 146.31984 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.5524578 predictedDarkChem Lite v0.1.0 [M+Na]+ 154.01753 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060690
- KEGG Compound
- C16554
- ChemSpider
- 89713
- ChEBI
- 80561
- ChEMBL
- CHEMBL1319
- Predicted Properties
Property Value Source Water Solubility 13.0 mg/mL ALOGPS logP 0.08 ALOGPS logP -0.089 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 14.17 Chemaxon pKa (Strongest Basic) -9.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.64 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 58.39 m3·mol-1 Chemaxon Polarizability 24.2 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