Metabolite Phosphoramide Mustard
- Name
- Phosphoramide Mustard
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 4K9ULD24RM
- CAS number
- Not Available
- Weight
- Average: 221.022
Monoisotopic: 219.993519532 - Chemical Formula
- C4H11Cl2N2O2P
- InChI Key
- RJXQSIKBGKVNRT-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)
- IUPAC Name
- amino[bis(2-chloroethyl)amino]phosphinic acid
- SMILES
- NP(O)(=O)N(CCCl)CCCl
- Reactions
- Cyclophosphamide 4-Hydroxycyclophosphamide
- 4-Hydroxycyclophosphamide 4-Ketocyclophosphamide
- 4-Hydroxycyclophosphamide Aldophosphamide
- Aldophosphamide Carboxyphosphamide
- Carboxyphosphamide Nornitrogen mustard
- Aldophosphamide Alcophosphamide
- Aldophosphamide Carboxyphosphamide
- Aldophosphamide Acrolein
- Acrolein Acrylic Acid
- Aldophosphamide Phosphoramide Mustard
- Phosphoramide Mustard Phosphoramide Aziridinium
- Aldophosphamide Carboxyphosphamide
- Cyclophosphamide 4-Hydroxycyclophosphamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.1721194 predictedDarkChem Lite v0.1.0 [M-H]- 130.40318 predictedDeepCCS 1.0 (2019) [M+H]+ 133.9966194 predictedDarkChem Lite v0.1.0 [M+H]+ 133.32849 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.2227194 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.16719 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060689
- KEGG Compound
- C07647
- ChemSpider
- 86980
- ChEBI
- 8163
- ChEMBL
- CHEMBL525
- ZINC
- ZINC000000897107
- Predicted Properties
Property Value Source Water Solubility 26.3 mg/mL ALOGPS logP 0.3 ALOGPS logP -0.39 Chemaxon logS -0.93 ALOGPS pKa (Strongest Acidic) 5.43 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.56 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 46.2 m3·mol-1 Chemaxon Polarizability 18.75 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