Metabolite Alcoifosfamide

Name
Alcoifosfamide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 279.101
Monoisotopic: 278.035384346
Chemical Formula
C7H17Cl2N2O3P
InChI Key
JOAQXFLTMDRBOD-UHFFFAOYSA-N
InChI
InChI=1S/C7H17Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h12H,1-7H2,(H2,10,11,13)
IUPAC Name
3-({bis[(2-chloroethyl)amino]phosphoryl}oxy)propan-1-ol
SMILES
OCCCOP(=O)(NCCCl)NCCCl
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0udi-3590000000-130f4f43222530513373
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-2090000000-d7c8faf13083c3a43d9d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-8caef0f753a4e0f76e50
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abc-2930000000-7dc4176cbd4b9330ccbc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003j-0940000000-4b99287479291b408fe0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06r6-9800000000-c83554098e3f0ed1b1b2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-0900000000-5313fadefebd67d9de15
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-157.5548647
predicted
DarkChem Lite v0.1.0
[M-H]-152.65747
predicted
DeepCCS 1.0 (2019)
[M+H]+158.2592647
predicted
DarkChem Lite v0.1.0
[M+H]+155.42528
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.7883647
predicted
DarkChem Lite v0.1.0
[M+Na]+163.76729
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060693
KEGG Compound
C16558
ChemSpider
8441068
ChEBI
80565
ZINC
ZINC000030731106
Predicted Properties
PropertyValueSource
Water Solubility6.97 mg/mLALOGPS
logP-0.16ALOGPS
logP-0.65Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)14.41Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area70.59 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity61.84 m3·mol-1Chemaxon
Polarizability26.13 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon