Tiron (CHEM010300)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:20:14 UTC
Update Date2016-11-09 01:14:10 UTC
Accession NumberCHEM010300
Identification
Common NameTiron
ClassSmall Molecule
DescriptionChymopapain is found in fruits. Chymopapain is isolated from Carica papaya (papaya
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,2-Dihydroxybenzene-3,5-disulfonic acid disodium saltHMDB
1,2-Dihydroxybenzene-3,5-disulfonate disodium saltHMDB
1,2-Dihydroxybenzene-3,5-disulphonate disodium saltHMDB
1,2-Dihydroxybenzene-3,5-disulphonic acid disodium saltHMDB
1,2-DIHYDROXYBENZENE-3,5-disulfonIC ACID,di na saltHMDB
1,3-Benzenedisulfonic acid, 4,5-dihydroxy-, disodium saltHMDB
149-46-2 (Parent CPD)HMDB
3,5-Disulfocatechol disodium saltHMDB
4,5-DIHYDROXY-1,3-benzenedisulfonIC ACIDHMDB
4,5-Dihydroxy-1,3-benzenedisulfonic acid disodium saltHMDB
4,5-Dihydroxy-m-benzenedisulfonic acid disodium saltHMDB
BAX 1526HMDB
ChymodiactinHMDB
Dihydroxy benzene disulfonate disodium saltHMDB
DiscaseHMDB
Disodium 1,2-dihydroxybenzene-3,5-disulfonateHMDB
Disodium 4,5-dihydroxy-1,3-benzenedisulfonateHMDB
Disodium 4,5-dihydroxy-m-benzenedisulfonateHMDB
Disodium 4,5-dihydroxybenzene-1,3-disulfonateHMDB
Disodium 4,5-dihydroxybenzene-1,3-disulphonateHMDB
Disodium pyrocatechol-3,5-disulfonateHMDB
m-Benzenedisulfonic acid, 4,5-dihydroxy-, disodium saltHMDB
NSC 107079HMDB
Pyrocatechol-3,5-disulfonic acid disodium saltHMDB
SDDHMDB
Sodium 1,2-dihydroxy-3,5-benzenedisulfonateHMDB
Sodium 1,2-dihydroxybenzenedisulfonateHMDB
Sodium 4,5-dihydroxybenzene-1,3-disulfonateHMDB
Sodium catechol sulfateHMDB
Sodium catechol sulphateHMDB
Sodium pyrocatechol-3,5-disulfonateHMDB
TiferronHMDB
TironHMDB
Tiron(R)HMDB
4,5-Dihydroxybenzene-1,3-disulfonateHMDB
4,5-Dihydroxybenzene-1,3-disulphonateHMDB
4,5-Dihydroxybenzene-1,3-disulphonic acidHMDB
ChemolaseHMDB
Chymopapain aHMDB
Chymopapain bHMDB
Sodium-4,5-dihydroxy-1,3-benzene disulfonateHMDB
Chemical FormulaC6H4Na2O8S2
Average Molecular Mass314.201 g/mol
Monoisotopic Mass313.914 g/mol
CAS Registry Number149-45-1
IUPAC Name4,5-dihydroxybenzene-1,3-disulfonic acid
Traditional Nametiron
SMILES[Na+].[Na+].OC1=CC(=CC(=C1O)S([O-])(=O)=O)S([O-])(=O)=O
InChI IdentifierInChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChI KeyISWQCIVKKSOKNN-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
Water Solubility3.03 g/LALOGPS
logP-2ALOGPS
logP0.38ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-3.5ChemAxon
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area149.2 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.26 m³·mol⁻¹ChemAxon
Polarizability21.72 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-ee475594b730b56c6eb0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0940000000-1e5750f1431e6cbd6c77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900000000-d4f4308734952b0dd39cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2090000000-a531d791554411d3d07dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-015i-5590000000-e77e665626e6331157dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9300000000-604f74c133b0dc6e1764Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0090000000-4079438743e1c69aa57cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0190000000-bb4932b8faa638c46cb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9400000000-ecb405f2be85fcc885acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-c1230a2d7270d7a59246Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1090000000-2c961ab3fb0ca78594b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9700000000-a6d03b28abe7fcf973d1Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C 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 IDHMDB0029845
FooDB IDFDB031408
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkChymopapain
Chemspider ID8652
ChEBI ID278533
PubChem Compound ID9002
Kegg Compound IDC11159
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Porter RW, Ralston SH: Pharmacological management of back pain syndromes. Drugs. 1994 Aug;48(2):189-98.
2. Sawin PD, Traynelis VC, Rich G, Smith BA, Maves TJ, Follett KA, Moore SA: Chymopapain-induced reduction of proinflammatory phospholipase A2 activity and amelioration of neuropathic behavioral changes in an in vivo model of acute sciatica. J Neurosurg. 1997 Jun;86(6):998-1006.
3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.