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Substance Name: Hydroxytoluic acid [INN:BAN]
RN: 83-40-9
UNII: ZH3HEY032H
InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data

Molecular Formula

  • C8-H8-O3

Molecular Weight

  • 152.1482
 
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Names and Synonyms

Name of Substance

  • 3-Methylsalicylic acid
  • Hydroxytoluic acid [INN:BAN]

Synonyms

  • 2,3-Cresotinic acid
  • 2-Hydroxy-3-methylbenzoic acid
  • 2-Hydroxy-m-toluic acid
  • 3 MS
  • 3-Methyl-2-hydroxybenzoic acid
  • 3-Methylsalicylic acid
  • 3-Methylsalicylsaeure
  • 3-MS
  • 4-10-00-00601 (Beilstein Handbook Reference)
  • Acide hydroxytoluique
  • Acide hydroxytoluique [INN-French]
  • Acido 3-ossi-5-metil-benzoico
  • Acido 3-ossi-5-metil-benzoico [Italian]
  • Acido hidroxitoluico
  • Acido hidroxitoluico [INN-Spanish]
  • Acido ortocresotinico
  • Acido ortocresotinico [Italian]
  • Acidum hydroxitoluicum
  • Acidum hydroxytoluicum
  • Acidum hydroxytoluicum [INN-Latin]
  • AI3-15025
  • BRN 2086811
  • Cresotic acid
  • Cresotinic acid
  • EINECS 201-473-8
  • Homosalicylic acid
  • Hydroxytoluic acid
  • Hydroxytoluylsaeure
  • NSC 17561
  • o-Cresotic acid
  • o-Cresotinic acid
  • o-Homosalicylic acid
  • UNII-ZH3HEY032H

Systematic Names

  • 2,3-Cresotic acid
  • 2-Hydroxy-3-methylbenzoic acid
  • Benzoic acid, 2-hydroxy-3-methyl-
  • Hydroxytoluic acid

Registry Numbers

CAS Registry Number

  • 83-40-9

FDA UNII

  • ZH3HEY032H

System Generated Number

  • 0000083409

Structure Descriptors

InChI

1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)

InChIKey

WHSXTWFYRGOBGO-UHFFFAOYSA-N

Smiles

c1(c(c(ccc1)C)O)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 345mg/kg (345mg/kg)   Farmaco, Edizione Scientifica. Vol. 20, Pg. 506, 1965.
mouse LD50 oral 1gm/kg (1000mg/kg) BEHAVIORAL: ANALGESIA Acta Pharmaceutica Suecica. Vol. 7, Pg. 289, 1970.
rat LD50 oral 445mg/kg (445mg/kg)   Biochimica Applicata. Vol. 10, Pg. 270, 1963.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 165.5 deg C   EXP
pKa Dissociation Constant 2.95 (none) 25 EXP
log P (octanol-water) 2.86 (none)   EXP
Water Solubility 1.16E+04 mg/L 100 EXP
Vapor Pressure 5.14E-05 mm Hg 25 EST
Henry's Law Constant 1.57E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.59E-11 cm3/molecule-sec 25 EST

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