Metabolite aldoifosfamide
- Name
- aldoifosfamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- S1JX147O5E
- CAS number
- Not Available
- Weight
- Average: 277.085
Monoisotopic: 276.019734282 - Chemical Formula
- C7H15Cl2N2O3P
- InChI Key
- IPTJZZUYNOWWHM-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h6H,1-5,7H2,(H2,10,11,13)
- IUPAC Name
- 3-({bis[(2-chloroethyl)amino]phosphoryl}oxy)propanal
- SMILES
- ClCCNP(=O)(NCCCl)OCCC=O
- 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]- 157.284408 predictedDarkChem Lite v0.1.0 [M-H]- 149.39583 predictedDeepCCS 1.0 (2019) [M+H]+ 157.831808 predictedDarkChem Lite v0.1.0 [M+H]+ 153.18416 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.043508 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.01831 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060588
- KEGG Compound
- C16556
- ChemSpider
- 164793
- ChEBI
- 80563
- ChEMBL
- CHEMBL1318
- Predicted Properties
Property Value Source Water Solubility 3.58 mg/mL ALOGPS logP 0.23 ALOGPS logP -0.46 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 14.3 Chemaxon pKa (Strongest Basic) -7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 67.43 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 60.54 m3·mol-1 Chemaxon Polarizability 25.14 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