Metabolite Dechloroethylifosfamide
- Name
- Dechloroethylifosfamide
- Description
- Not Available
- Structure
- Synonyms
- 2-Dechloroethylifosfamide
- UNII
- IIB78D4DQA
- CAS number
- 53459-55-5
- Weight
- Average: 198.588
Monoisotopic: 198.032491857 - Chemical Formula
- C5H12ClN2O2P
- InChI Key
- ROGLJLJCDSTWBN-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H12ClN2O2P/c6-2-4-8-3-1-5-10-11(8,7)9/h1-5H2,(H2,7,9)
- IUPAC Name
- 2-amino-3-(2-chloroethyl)-1,3,2lambda5-oxazaphosphinan-2-one
- SMILES
- NP1(=O)OCCCN1CCCl
- Reactions
- Ifosfamide Dechloroethylifosfamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.913347 predictedDarkChem Lite v0.1.0 [M-H]- 130.13777 predictedDeepCCS 1.0 (2019) [M+H]+ 134.892247 predictedDarkChem Lite v0.1.0 [M+H]+ 132.8307 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.849547 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.22252 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013859
- KEGG Compound
- C16555
- ChemSpider
- 106420
- ChEBI
- 80562
- ChEMBL
- CHEMBL87851
- Predicted Properties
Property Value Source Water Solubility 46.3 mg/mL ALOGPS logP -0.36 ALOGPS logP -0.79 Chemaxon logS -0.63 ALOGPS pKa (Strongest Acidic) 15.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.56 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 44.24 m3·mol-1 Chemaxon Polarizability 17.68 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon