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Substance Name: Sodium catechol sulfate
RN: 149-45-1
UNII: 4X87R5T106
InChIKey: ISWQCIVKKSOKNN-UHFFFAOYSA-L

Note

  • A colorimetric reagent for iron, manganese, titanium, molybdenum, and complexes of zirconium. (From Merck Index, 11th ed)

Molecular Formulas

  • C6-H4-O8-S2.2Na
  • C6-H6-O8-S2.2Na

Molecular Weight

  • 314.2016
 

Classification Codes

  • Drug / Therapeutic Agent
  • Indicators and Reagents
  • Mutation Data
  • Reproductive Effect
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Names and Synonyms

Results Name

  • Sodium catechol sulfate

Name of Substance

  • 1,2-Dihydroxybenzene-3,5-disulfonic acid disodium salt

MeSH Heading

  • 1,2-Dihydroxybenzene-3,5-disulfonic acid disodium salt

Synonyms

  • 1,2-Dihydroxybenzene-3,5-disulfonic acid disodium salt
  • 1,3-Benzenedisulfonic acid, 4,5-dihydroxy-, disodium salt
  • 3,5-Disulfocatechol disodium salt
  • 4,5-Dihydroxy-m-benzenedisulfonic acid disodium salt
  • Dihydroxy benzene disulfonate disodium salt
  • Disodium 1,2-dihydroxybenzene-3,5-disulfonate
  • Disodium 4,5-dihydroxy-1,3-benzenedisulfonate
  • Disodium 4,5-dihydroxy-m-benzenedisulfonate
  • Disodium 4,5-dihydroxybenzene-1,3-disulfonate
  • Disodium pyrocatechol-3,5-disulfonate
  • EINECS 205-741-5
  • NSC 12861
  • SDD
  • Sodium 1,2-dihydroxy-3,5-benzenedisulfonate
  • Sodium 1,2-dihydroxybenzenedisulfonate
  • Sodium 4,5-dihydroxybenzene-1,3-disulfonate
  • Sodium catechol sulfate
  • Sodium pyrocatechol-3,5-disulfonate
  • Tiferron
  • Tiron
  • UNII-4X87R5T106

Systematic Names

  • 1,3-Benzenedisulfonic acid, 4,5-dihydroxy-, disodium salt
  • 1,3-Benzenedisulfonic acid, 4,5-dihydroxy-, sodium salt (1:2)
  • Disodium 4,5-dihydroxybenzene-1,3-disulphonate
  • m-Benzenedisulfonic acid, 4,5-dihydroxy-, disodium salt

Registry Numbers

CAS Registry Number

  • 149-45-1

FDA UNII

  • 4X87R5T106

Other Registry Number

  • 479665-10-6

Related Registry Number

  • 149-46-2 (parent cpd)

System Generated Number

  • 0000149451

Molecular Formulas

Molecular Formulas

  • C6-H4-O8-S2.2Na
  • C6-H6-O8-S2.2Na

Molecular Formula Fragments

  • C6-H4-O8-S2
  • C6-H6-O8-S2
  • COMPONENT
  • Na

Structure Descriptors

InChI

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

InChIKey

ISWQCIVKKSOKNN-UHFFFAOYSA-L

Smiles

c1(cc(cc(c1O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 6060mg/kg (6060mg/kg)   Toxicology. Vol. 62, Pg. 203, 1990.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -3.070 (none)   EST
Atmospheric OH Rate Constant 1.61E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.