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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2023-02-21 17:18:23 UTC

HMDB ID

HMDB0015106

Secondary Accession Numbers

HMDB15106

Metabolite Identification

Common Name

Selenium Sulfide

Description

Selenium Sulfide, also known as selsun or caspiselenio, belongs to the class of inorganic compounds known as other non-metal sulfides. These are inorganic compounds containing a sulfur atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of other non-metals. Based on a literature review a significant number of articles have been published on Selenium Sulfide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
Selenium sulphide	Generator
Selenium sulfide red powder	HMDB
Caspiselenio	HMDB
Glo-sel	HMDB
Ross brand 1 OF selenium disulfide	HMDB
Ross brand 2 OF selenium disulfide	HMDB
Ross brand 3 OF selenium disulfide	HMDB
Selsun	HMDB
Selsun blue	HMDB
Selukos	HMDB
Versel	HMDB
Abbottselsun	HMDB
Ellsurex	HMDB
Exsel	HMDB
Head and shoulders	HMDB
Iosel-250	HMDB
Lenium	HMDB
Selenium sulfide (ses2)	HMDB
Bioselenium	HMDB
Selun gold	HMDB
Selenium disulfide	HMDB
Sulphaneselone	HMDB
Selenium sulfide	MeSH

Chemical Formula

SSe

Average Molecular Weight

111.03

Monoisotopic Molecular Weight

111.888592518

IUPAC Name

sulfaneselone

Traditional Name

selenium sulfide

CAS Registry Number

7446-34-6

SMILES

S=[Se]

InChI Identifier

InChI=1S/SSe/c1-2

InChI Key

VIDTVPHHDGRGAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as other non-metal sulfides. These are inorganic compounds containing a sulfur atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of other non-metals.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Other non-metal organides

Sub Class

Other non-metal sulfides

Direct Parent

Other non-metal sulfides

Alternative Parents

Substituents

Other non-metal sulfide
Inorganic selenide
Inorganic sulfide

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015106)
Extracellular (HMDB: HMDB0015106)

Source

Exogenous

Exogenous (HMDB: HMDB0015106)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	100 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	22.55 m³·mol⁻¹	ChemAxon
Polarizability	5.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	115.328	30932474
DeepCCS	[M-H]-	113.482	30932474
DeepCCS	[M-2H]-	148.756	30932474
DeepCCS	[M+Na]+	122.653	30932474
AllCCS	[M+H]+	135.9	32859911
AllCCS	[M+H-H2O]+	131.7	32859911
AllCCS	[M+NH4]+	139.9	32859911
AllCCS	[M+Na]+	141.0	32859911
AllCCS	[M-H]-	279.6	32859911
AllCCS	[M+Na-2H]-	290.1	32859911
AllCCS	[M+HCOO]-	301.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Selenium Sulfide	S=[Se]	582.6	Standard polar	33892256
Selenium Sulfide	S=[Se]	477.4	Standard non polar	33892256
Selenium Sulfide	S=[Se]	593.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Selenium Sulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-0900000000-bd7b5dcd2865c40c76dc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Selenium Sulfide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenium Sulfide 10V, Positive-QTOF	splash10-03di-0900000000-fbb747a1677129bdb5b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenium Sulfide 20V, Positive-QTOF	splash10-03di-0900000000-fbb747a1677129bdb5b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenium Sulfide 40V, Positive-QTOF	splash10-03di-0900000000-fbb747a1677129bdb5b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenium Sulfide 10V, Negative-QTOF	splash10-03di-0900000000-f4141a1d16d309b44e25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenium Sulfide 20V, Negative-QTOF	splash10-03di-0900000000-f4141a1d16d309b44e25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenium Sulfide 40V, Negative-QTOF	splash10-03di-0900000000-f4141a1d16d309b44e25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenium Sulfide 10V, Positive-QTOF	splash10-03di-0900000000-bfe361a580471e602a38	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenium Sulfide 20V, Positive-QTOF	splash10-03di-0900000000-bfe361a580471e602a38	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenium Sulfide 40V, Positive-QTOF	splash10-03di-0900000000-bfe361a580471e602a38	2021-10-11	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00971	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00971	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22444

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Selenium sulfide

METLIN ID

Not Available

PubChem Compound

24011

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Johnson BA, Nunley JR: Treatment of seborrheic dermatitis. Am Fam Physician. 2000 May 1;61(9):2703-10, 2713-4. [PubMed:10821151 ]
Chen C, Koch LH, Dice JE, Dempsey KK, Moskowitz AB, Barnes-Eley ML, Hubbard TW, Williams JV: A randomized, double-blind study comparing the efficacy of selenium sulfide shampoo 1% and ciclopirox shampoo 1% as adjunctive treatments for tinea capitis in children. Pediatr Dermatol. 2010 Sep-Oct;27(5):459-62. doi: 10.1111/j.1525-1470.2010.01093.x. Epub 2010 Aug 24. [PubMed:20735804 ]

Showing metabocard for Selenium Sulfide (HMDB0015106)

MOL for HMDB0015106 (Selenium Sulfide)

3D MOL for HMDB0015106 (Selenium Sulfide)

3D SDF for HMDB0015106 (Selenium Sulfide)

3D-SDF for HMDB0015106 (Selenium Sulfide)

PDB for HMDB0015106 (Selenium Sulfide)

3D PDB for HMDB0015106 (Selenium Sulfide)

SMILES for HMDB0015106 (Selenium Sulfide)

INCHI for HMDB0015106 (Selenium Sulfide)

Structure for HMDB0015106 (Selenium Sulfide)

3D Structure for HMDB0015106 (Selenium Sulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra