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Record Information
Version1.0
Creation Date2009-06-19 21:58:35 UTC
Update Date2016-11-09 01:08:27 UTC
Accession NumberCHEM001133
Identification
Common NameThorin
ClassSmall Molecule
DescriptionThorin (also called Thoron or Thoronol) is a chemical compound of arsenic. It is used as an indicator used in the determination of barium, beryllium, lithium, uranium and thorium compounds. Arsenic is a chemical element that has the symbol As and atomic number 33. It is a poisonous metalloid that has many allotropic forms: yellow (molecular non-metallic) and several black and grey forms (metalloids) are a few that are seen. Three metalloidal forms of arsenic with different crystal structures are found free in nature (the minerals arsenopyrite and the much rarer arsenolamprite and pararsenolamprite), but it is more commonly found as a compound with other elements. (3, 9)
Contaminant Sources
  • IARC Carcinogens Group 3
  • T3DB toxins
Contaminant Type
  • Aromatic Hydrocarbon
  • Arsenic Compound
  • Ester
  • Industrial/Workplace Toxin
  • Organic Compound
  • Organometallic
  • Synthetic Compound
Chemical Structure
Thumb
Synonyms
ValueSource
Disodium (2-{2-[(1E)-2-oxo-3,6-disulfO-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}phenyl)arsonic acidGenerator
Disodium (2-{2-[(1E)-2-oxo-3,6-disulphO-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}phenyl)arsonateGenerator
Disodium (2-{2-[(1E)-2-oxo-3,6-disulphO-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}phenyl)arsonic acidGenerator
AspanMeSH
Chemical FormulaC16H11AsN2Na2O10S2
Average Molecular Mass576.290 g/mol
Monoisotopic Mass575.887 g/mol
CAS Registry Number3688-92-4
IUPAC Namedisodium (2-{2-[(1E)-2-oxo-3,6-disulfo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}phenyl)arsonate
Traditional Namedisodium 2-{2-[(1E)-2-oxo-3,6-disulfonaphthalen-1-ylidene]hydrazin-1-yl}phenylarsonate
SMILES[Na+].[Na+].OS(=O)(=O)C1=CC=C2C(=C1)C=C(C(=O)\C2=N\NC1=CC=CC=C1[As]([O-])([O-])=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C16H13AsN2O10S2.2Na/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23;;/h1-8,18H,(H2,21,22,23)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b19-15+;;
InChI KeyZQMPNLOZJUWHSA-WTBAQZMLSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Phenylhydrazine
  • Pentaorganoarsane
  • Monocyclic benzene moiety
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Cyclic ketone
  • Ketone
  • Oxygen-containing organoarsenic compound
  • Sulfur-containing organoarsenic compound
  • Organic alkali metal salt
  • Organic metalloid salt
  • Hydrazone
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organoarsenic compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceOrange/yellow crystals.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.063 g/LALOGPS
logP0.14ALOGPS
logP-2.3ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)0.9ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area213.39 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity102.88 m³·mol⁻¹ChemAxon
Polarizability43.11 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000090000-e9dd1e1027c31a46eeafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2010290000-ee7ee8b333cd63f3ef8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-1490000000-10c13ec2fb365e720e64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000090000-6e5d37958ae434fd8033View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000090000-6e5d37958ae434fd8033View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0000090000-6e5d37958ae434fd8033View in MoNA
Toxicity Profile
Route of ExposureOral (4) ; inhalation (4) ; dermal (4)
Mechanism of ToxicityArsenic and its metabolites disrupt ATP production through several mechanisms. At the level of the citric acid cycle, arsenic inhibits pyruvate dehydrogenase and by competing with phosphate it uncouples oxidative phosphorylation, thus inhibiting energy-linked reduction of NAD+, mitochondrial respiration, and ATP synthesis. Hydrogen peroxide production is also increased, which might form reactive oxygen species and oxidative stress. Arsenic's carginogenicity is influenced by the arsenical binding of tubulin, which results in aneuploidy, polyploidy and mitotic arrests. The binding of other arsenic protein targets may also cause altered DNA repair enzyme activity, altered DNA methylation patterns and cell proliferation. (2, 1)
MetabolismArsenic is absorbed mainly by inhalation or ingestion, as to a lesser extent, dermal exposure. It is then distributed throughout the body, where it is reduced into arsenite if necessary, then methylated into monomethylarsenic (MMA) and dimethylarsenic acid (DMA) by arsenite methyltransferase. Arsenic and its metabolites are primarily excreted in the urine. Arsenic is known to induce the metal-binding protein metallothionein, which decreases the toxic effects of arsenic and other metals by binding them and making them biologically inactive, as well as acting as an antioxidant. (5)
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)3, not classifiable as to its carcinogenicity to humans. (8)
Uses/SourcesThorin is used as an indicator used in the determination of barium, beryllium, lithium, uranium and thorium compounds. (9)
Minimum Risk LevelAcute Oral: 0.005 mg/kg/day (7) Chronic Oral: 0.0003 mg/kg/day (7) Chronic Inhalation: 0.01 mg/m3 (7)
Health EffectsArsenic poisoning can lead to death from multi-system organ failure, probably from necrotic cell death, not apoptosis. Arsenic is also a known carcinogen, esepcially in skin, liver, bladder and lung cancers. (2, 5)
SymptomsExposure to lower levels of arsenic can cause nausea and vomiting, decreased production of red and white blood cells, abnormal heart rhythm, damage to blood vessels, and a sensation of
TreatmentArsenic poisoning can be treated by chelation therapy, using chelating agents such as dimercaprol, EDTA or DMSA. Charcoal tablets may also be used for less severe cases. In addition, maintaining a diet high in sulfur helps eliminate arsenic from the body. (5)
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6431641
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available