Metabolite Isophosphamide mustard

Name
Isophosphamide mustard
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 221.022
Monoisotopic: 219.993519532
Chemical Formula
C4H11Cl2N2O2P
InChI Key
BKCJZNIZRWYHBN-UHFFFAOYSA-N
InChI
InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)
IUPAC Name
bis[(2-chloroethyl)amino]phosphinic acid
SMILES
OP(=O)(NCCCl)NCCCl
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05g3-6910000000-53a3ebd8119a9d7c12be
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-f0743d675cfcaacd4a1c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-e04967e2a421bbe01c36
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03ec-9600000000-9473e5c3e52b2b4599cc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-f74e968b9f493861e3a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-56e8b94adfb6cee9399c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-fd8a4d4dafb34ed67fdd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-f0743d675cfcaacd4a1c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-e04967e2a421bbe01c36
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03ec-9600000000-9473e5c3e52b2b4599cc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-f74e968b9f493861e3a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-56e8b94adfb6cee9399c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-fd8a4d4dafb34ed67fdd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-136.6853194
predicted
DarkChem Lite v0.1.0
[M-H]-141.69662
predicted
DeepCCS 1.0 (2019)
[M-H]-136.6853194
predicted
DarkChem Lite v0.1.0
[M-H]-141.69662
predicted
DeepCCS 1.0 (2019)
[M+H]+137.7912194
predicted
DarkChem Lite v0.1.0
[M+H]+144.60374
predicted
DeepCCS 1.0 (2019)
[M+H]+137.7912194
predicted
DarkChem Lite v0.1.0
[M+H]+144.60374
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.8923194
predicted
DarkChem Lite v0.1.0
[M+Na]+153.31047
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.8923194
predicted
DarkChem Lite v0.1.0
[M+Na]+153.31047
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060691
KEGG Compound
C16559
ChemSpider
90740
ChEBI
80566
ChEMBL
CHEMBL889
ZINC
ZINC000001869573
Predicted Properties
PropertyValueSource
Water Solubility8.86 mg/mLALOGPS
logP-0.37ALOGPS
logP-0.39Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)5.43Chemaxon
pKa (Strongest Basic)-0.54Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area61.36 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity46.2 m3·mol-1Chemaxon
Polarizability19 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon