AFCDB: Hydrogen sulfide (H2S) (FDB009599)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:42 UTC

Update date

2020-09-17 15:39:10 UTC

Primary ID

FDB009599

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hydrogen sulfide (H2S)

Description

Hydrogen sulfide, also known as sulfide or H2S, 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. Hydrogen sulfide is possibly neutral. Hydrogen sulfide exists in all living species, ranging from bacteria to humans. Outside of the human body, Hydrogen sulfide is found, on average, in the highest concentration within milk (cow). Hydrogen sulfide has also been detected, but not quantified in, several different foods, such as sweet cherries, jutes, japanese pumpkins, mentha, and figs. This could make hydrogen sulfide a potential biomarker for the consumption of these foods. Hydrogen sulfide is a potentially toxic compound.

CAS Number

7783-06-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.038	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	7.36 m³·mol⁻¹	ChemAxon
Polarizability	3.45 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

Chemical Formula

H2S

IUPAC name

hydrogen sulfide

InChI Identifier

InChI=1S/H2S/h1H2

InChI Key

RWSOTUBLDIXVET-UHFFFAOYSA-N

Isomeric SMILES

Average Molecular Weight

34.081

Monoisotopic Molecular Weight

33.987720754

Classification

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

Inorganic sulfides

Substituents

Other non-metal sulfide
Inorganic sulfide

Molecular Framework

Not Available

External Descriptors

hydracid (CHEBI:16136 )
sulfur hydride (CHEBI:16136 )
mononuclear parent hydride (CHEBI:16136 )
Inorganic fungicides (C00087 )
an inorganic compound (HS )

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	H 5.91%; S 94.09%	CCD
Melting Point	Mp -82.9°	CCD
Boiling Point	Bp -59.4 °	CCD
Experimental Water Solubility	3.74 mg/mL at 21 oC	VENABLE,CS & FUWA,T (1922)
Experimental logP	Not Available
Experimental pKa	7.04p Ka16.88 ( 20° ) p Ka214.15 ( 20° )	CCD
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d -60 0.99	CCD
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-5373be1d46feb66d09a8	2015-03-01	View Spectrum
GC-MS	Hydrogen sulfide (H2S), 2 TMS, GC-MS Spectrum	splash10-03di-1900000000-447434090a2b915c1731	Spectrum
GC-MS	Hydrogen sulfide (H2S), non-derivatized, GC-MS Spectrum	splash10-03di-1900000000-447434090a2b915c1731	Spectrum
Predicted GC-MS	Hydrogen sulfide (H2S), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-3a89a2549173c5c1687f	Spectrum
Predicted GC-MS	Hydrogen sulfide (H2S), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hydrogen sulfide (H2S), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-2d63abb89fd699a31707	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-2d63abb89fd699a31707	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-2d63abb89fd699a31707	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-2d63abb89fd699a31707	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-2d63abb89fd699a31707	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-2d63abb89fd699a31707	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-05710009cb2405db27bd	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-05710009cb2405db27bd	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-05710009cb2405db27bd	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-05710009cb2405db27bd	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-05710009cb2405db27bd	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-05710009cb2405db27bd	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-942ac689538269d6ca7b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-942ac689538269d6ca7b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-942ac689538269d6ca7b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-db65f6d26b49c6300706	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-db65f6d26b49c6300706	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-db65f6d26b49c6300706	2021-09-22	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CS₂, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

16136

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB03276

CRC / DFC (Dictionary of Food Compounds) ID

JRZ59-A:JRZ59-A

EAFUS ID

1719

Dr. Duke ID

HYDROGEN-SULFIDE

BIGG ID

Not Available

KNApSAcK ID

C00007266

HET ID

H2S

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1038291

SuperScent ID

Not Available

Wikipedia ID

Hydrogen_sulfide

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
genotoxic	50902	A role played by a chemical compound to induce direct or indirect DNA damage. Such damage can potentially lead to the formation of a malignant tumour, but DNA damage does not lead inevitably to the creation of cancerous cells.	CHEBI

Enzymes

Name	Gene Name	UniProt ID
Cytochrome P450, family 1, subfamily A, polypeptide 1	CYP1A1	A0N0X8
Cytochrome P450 2D6	CYP2D6	Q6NWU0
Cystathionine gamma-lyase	CTH	P32929

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
rotten	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
egg	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Hydrogen sulfide (H2S) (FDB009599)

Structure for FDB009599 (Hydrogen sulfide (H2S))