C.I. Solubilised Sulphur Black 1 (CHEM009936)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:13:34 UTC
Update Date2016-11-09 01:14:06 UTC
Accession NumberCHEM009936
Identification
Common NameC.I. Solubilised Sulphur Black 1
ClassSmall Molecule
DescriptionHydrogen 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 exists as a solid, possibly soluble (in water), and possibly neutral molecule. Hydrogen sulfide exists in all living species, ranging from bacteria to humans. Hydrogen sulfide is a potentially toxic compound.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[SH2]ChEBI
Acide sulfhydriqueChEBI
Dihydrogen monosulfideChEBI
Dihydrogen sulfideChEBI
H2SChEBI
Hydrogen monosulfideChEBI
Hydrogen sulphideChEBI
Hydrogen-sulfideChEBI
Hydrogene sulfureChEBI
HYDROsulfURIC ACIDChEBI
SchwefelwasserstoffChEBI
SulfideChEBI
Sulfure d'hydrogeneChEBI
Acide sulphhydriqueGenerator
Dihydrogen monosulphideGenerator
Dihydrogen sulphideGenerator
Hydrogen monosulphideGenerator
Hydrogen-sulphideGenerator
Hydrogene sulphureGenerator
HYDROsulfateGenerator
HYDROsulphateGenerator
HYDROsulphuric acidGenerator
SulphideGenerator
Sulphure d'hydrogeneGenerator
Dihydrogen disulfideHMDB
HepatateHMDB
Hepatic acidHMDB
Hepatic gasHMDB
HydrosulfurateHMDB
Idrogeno solforatoHMDB
Sewer gasHMDB
SiarkowodorHMDB
Sour gasHMDB
Stink dAMPHMDB
Sulfur hydrideHMDB
Sulfur hydroxideHMDB
Sulfureted hydrogenHMDB
Sulfuretted hydrogenHMDB
ZwavelwaterstofHMDB
Sulfide, hydrogenHMDB
Hydrogen sulfide (H2(SX))HMDB
Hydrogen sulfide (H2S2)HMDB
Hydrogen sulfide (H2S3)HMDB
Chemical FormulaH2S
Average Molecular Mass34.081 g/mol
Monoisotopic Mass33.988 g/mol
CAS Registry Number1326-83-6
IUPAC Namehydrogen sulfide
Traditional Namehydrogen sulfide
SMILESS
InChI IdentifierInChI=1S/H2S/h1H2
InChI KeyRWSOTUBLDIXVET-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.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal sulfides
Direct ParentOther non-metal sulfides
Alternative Parents
Substituents
  • Other non-metal sulfide
  • Inorganic sulfide
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP-0.038ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity7.36 m³·mol⁻¹ChemAxon
Polarizability3.45 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-03di-1900000000-447434090a2b915c1731Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-03di-1900000000-447434090a2b915c1731Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-3a89a2549173c5c1687fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-2d63abb89fd699a31707Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-2d63abb89fd699a31707Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-2d63abb89fd699a31707Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-2d63abb89fd699a31707Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-2d63abb89fd699a31707Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-2d63abb89fd699a31707Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-05710009cb2405db27bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-05710009cb2405db27bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-05710009cb2405db27bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-05710009cb2405db27bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-05710009cb2405db27bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-05710009cb2405db27bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-942ac689538269d6ca7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-942ac689538269d6ca7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-942ac689538269d6ca7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-db65f6d26b49c6300706Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-db65f6d26b49c6300706Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-db65f6d26b49c6300706Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-5373be1d46feb66d09a8Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0003276
FooDB IDFDB030910
Phenol Explorer IDNot Available
KNApSAcK IDC00007266
BiGG IDNot Available
BioCyc IDHS
METLIN ID3193
PDB IDNot Available
Wikipedia LinkHydrogen_sulfide
Chemspider ID391
ChEBI ID16136
PubChem Compound ID402
Kegg Compound IDC00283
YMDB IDYMDB00653
ECMDB IDECMDB03276
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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2. Kage S, Takekawa K, Kurosaki K, Imamura T, Kudo K: The usefulness of thiosulfate as an indicator of hydrogen sulfide poisoning: three cases. Int J Legal Med. 1997;110(4):220-2.
3. Kaplan WD, Piez CW, Gelman RS, Laffin SM, Rosenbaum EM, Jennings CA, McCormick CA, Harris JR, Henderson IC, Atkins HL: Clinical comparison of two radiocolloids for internal mammary lymphoscintigraphy. J Nucl Med. 1985 Dec;26(12):1382-5.
4. Naidong W, Shou WZ, Addison T, Maleki S, Jiang X: Liquid chromatography/tandem mass spectrometric bioanalysis using normal-phase columns with aqueous/organic mobile phases - a novel approach of eliminating evaporation and reconstitution steps in 96-well SPE. Rapid Commun Mass Spectrom. 2002;16(20):1965-75.
5. Claesson R, Granlund-Edstedt M, Persson S, Carlsson J: Activity of polymorphonuclear leukocytes in the presence of sulfide. Infect Immun. 1989 Sep;57(9):2776-81.
6. Kresimon J, Gruter UM, Hirner AV: HG/LT-GC/ICP-MS coupling for identification of metal(loid) species in human urine after fish consumption. Fresenius J Anal Chem. 2001 Nov;371(5):586-90.
7. Quirynen M, Zhao H, Avontroodt P, Soers C, Pauwels M, Coucke W, van Steenberghe D: A salivary incubation test for evaluation of oral malodor: a pilot study. J Periodontol. 2003 Jul;74(7):937-44.
8. Jiang T, Suarez FL, Levitt MD, Nelson SE, Ziegler EE: Gas production by feces of infants. J Pediatr Gastroenterol Nutr. 2001 May;32(5):534-41.
9. Donham KJ, Zejda JE: Lung dysfunction in animal confinement workers--chairman's report to the Scientific Committee of the Third International Symposium: issues in health, safety and agriculture, held in Saskatoon, Saskatchewan, Canada, May 10-15, 1992. Pol J Occup Med Environ Health. 1992;5(3):277-9.
10. Reid JS, Beeley JA, MacDonald DG: Investigations into black extrinsic tooth stain. J Dent Res. 1977 Aug;56(8):895-9.
11. Chen X, Jhee KH, Kruger WD: Production of the neuromodulator H2S by cystathionine beta-synthase via the condensation of cysteine and homocysteine. J Biol Chem. 2004 Dec 10;279(50):52082-6. Epub 2004 Nov 1.
12. Warren YA, Citron DM, Merriam CV, Goldstein EJ: Biochemical differentiation and comparison of Desulfovibrio species and other phenotypically similar genera. J Clin Microbiol. 2005 Aug;43(8):4041-5.
13. Livermore A, Hummel T, Kobal G: Chemosensory event-related potentials in the investigation of interactions between the olfactory and the somatosensory (trigeminal) systems. Electroencephalogr Clin Neurophysiol. 1992 Sep;83(3):201-10.
14. Xu C, Li CY, Kong AN: Induction of phase I, II and III drug metabolism/transport by xenobiotics. Arch Pharm Res. 2005 Mar;28(3):249-68.
15. Jorgensen J, Mortensen PB: Hydrogen sulfide and colonic epithelial metabolism: implications for ulcerative colitis. Dig Dis Sci. 2001 Aug;46(8):1722-32.
16. Kage S, Ito S, Kishida T, Kudo K, Ikeda N: A fatal case of hydrogen sulfide poisoning in a geothermal power plant. J Forensic Sci. 1998 Jul;43(4):908-10.
17. Kage S, Kashimura S, Ikeda H, Kudo K, Ikeda N: Fatal and nonfatal poisoning by hydrogen sulfide at an industrial waste site. J Forensic Sci. 2002 May;47(3):652-5.
18. Boehning D, Snyder SH: Novel neural modulators. Annu Rev Neurosci. 2003;26:105-31.
19. CLARKE PH: Hydrogen sulphide production by bacteria. J Gen Microbiol. 1953 Jun;8(3):397-407. doi: 10.1099/00221287-8-3-397.
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35. https://www.ncbi.nlm.nih.gov/pubmed/?term=22787557