Metabolite albendazole sulfoxide

Name

albendazole sulfoxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 281.331
Monoisotopic: 281.083412051

Chemical Formula

C₁₂H₁₅N₃O₃S

InChI Key

VXTGHWHFYNYFFV-UHFFFAOYSA-N

InChI

InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

IUPAC Name

methyl N-[5-(propane-1-sulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate

SMILES

CCCS(=O)C1=CC2=C(C=C1)N=C(N2)N=C(O)OC

Reactions

Albendazole

albendazole sulfoxide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-7690000000-21e36ddf2465905dc755
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-001i-0090000000-4f8faf80d5525c831f61
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0006-0090000000-e552a43e2f05f7fd3a52
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0a4i-0390000000-4daf753348e11cbca5d9
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0a4i-0940000000-be363233970a009f5c67
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0a4i-0900000000-19ee9c1374c824bdde53
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-0090000000-fb363e5bfa2b31221b2e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0590000000-ff3eae7d4dcc0b9fdaee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0lz9-0090000000-34bdfc91192f93c3c6bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-9a92e276a34b5671e085
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08gi-0190000000-c19bde0d96d5a7f9d13c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2590000000-48b7ba1b3d757454fc4e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-0090000000-fb363e5bfa2b31221b2e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0590000000-ff3eae7d4dcc0b9fdaee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0lz9-0090000000-34bdfc91192f93c3c6bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-9a92e276a34b5671e085
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2590000000-48b7ba1b3d757454fc4e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08gi-0190000000-c19bde0d96d5a7f9d13c
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.1461749	predicted	DarkChem Lite v0.1.0
[M-H]-	183.2588749	predicted	DarkChem Lite v0.1.0
[M-H]-	168.8018	predicted	DeepCCS 1.0 (2019)
[M-H]-	183.1461749	predicted	DarkChem Lite v0.1.0
[M-H]-	183.2588749	predicted	DarkChem Lite v0.1.0
[M-H]-	168.8018	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.9111749	predicted	DarkChem Lite v0.1.0
[M+H]+	183.5662749	predicted	DarkChem Lite v0.1.0
[M+H]+	171.15984	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.9111749	predicted	DarkChem Lite v0.1.0
[M+H]+	183.5662749	predicted	DarkChem Lite v0.1.0
[M+H]+	171.15984	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.0988749	predicted	DarkChem Lite v0.1.0
[M+Na]+	183.5882749	predicted	DarkChem Lite v0.1.0
[M+Na]+	177.2531	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.0988749	predicted	DarkChem Lite v0.1.0
[M+Na]+	183.5882749	predicted	DarkChem Lite v0.1.0
[M+Na]+	177.2531	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0059609
KEGG Compound: C02809
ChemSpider: 75767
ChEBI: 16959
ChEMBL: CHEMBL1665
Wikipedia: Albendazole

Predicted Properties

Property	Value	Source
Water Solubility	0.901 mg/mL	ALOGPS
logP	1.18	ALOGPS
logP	1.57	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.26	Chemaxon
pKa (Strongest Basic)	3.58	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	84.08 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	74.53 m³·mol^-1	Chemaxon
Polarizability	29.48 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite albendazole sulfoxide

Structure for albendazole sulfoxide

Collision Cross Sections (CCS)