Metabolite Carboxylifosfamide
- Name
- Carboxylifosfamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- FT23DMV6R4
- CAS number
- Not Available
- Weight
- Average: 293.085
Monoisotopic: 292.014648904 - Chemical Formula
- C7H15Cl2N2O4P
- InChI Key
- DNDBVHDNSYHKLI-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H15Cl2N2O4P/c8-2-4-10-16(14,11-5-3-9)15-6-1-7(12)13/h1-6H2,(H,12,13)(H2,10,11,14)
- IUPAC Name
- 3-({bis[(2-chloroethyl)amino]phosphoryl}oxy)propanoic acid
- SMILES
- OC(=O)CCOP(=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]- 157.2109179 predictedDarkChem Lite v0.1.0 [M-H]- 153.0742 predictedDeepCCS 1.0 (2019) [M+H]+ 157.7430179 predictedDarkChem Lite v0.1.0 [M+H]+ 155.4322 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.1138179 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.23753 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060692
- KEGG Compound
- C16557
- ChemSpider
- 110614
- ChEBI
- 80564
- ChEMBL
- CHEMBL161296
- Predicted Properties
Property Value Source Water Solubility 3.76 mg/mL ALOGPS logP -1.4 ALOGPS logP -0.3 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 4.49 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 87.66 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 61.47 m3·mol-1 Chemaxon Polarizability 26.1 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon