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Substance Name: 3-Methylindole
RN: 83-34-1
UNII: 9W945B5H7R
InChIKey: ZFRKQXVRDFCRJG-UHFFFAOYSA-N

Molecular Formula

  • C9-H9-N

Molecular Weight

  • 131.1771
 
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Names and Synonyms

Name of Substance

  • 3-Methylindole
  • Skatole

MeSH Heading

  • Skatole

Synonyms

  • 1H-Indole, 3-methyl-
  • 3-Methyl-1H-indole
  • 3-Methyl-4,5-benzopyrrole
  • 3-Methylindole
  • 3-MI
  • AI3-24372
  • beta-Methylindole
  • CCRIS 8961
  • EINECS 201-471-7
  • FEMA No. 3019
  • HSDB 3511
  • Indole, 3-methyl-
  • NSC 122024
  • Scatole
  • Skatol
  • Skatole
  • UNII-9W945B5H7R

Systematic Names

  • 1H-Indole, 3-methyl-
  • 3-Methylindole
  • Indole, 3-methyl-

Superlist Name

  • 3-Methylindole

Registry Numbers

CAS Registry Number

  • 83-34-1

FDA UNII

  • 9W945B5H7R

System Generated Number

  • 0000083341

Structure Descriptors

InChI

1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3

InChIKey

ZFRKQXVRDFCRJG-UHFFFAOYSA-N

Smiles

Cc1c[nH]c2c1cccc2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cattle LDLo intravenous 60mg/kg (60mg/kg) LUNGS, THORAX, OR RESPIRATION: EMPHYSEMA

LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA
Food and Cosmetics Toxicology. Vol. 14, Pg. 863, 1976.
cattle LDLo oral 200mg/kg (200mg/kg) LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA

LUNGS, THORAX, OR RESPIRATION: EMPHYSEMA
Food and Cosmetics Toxicology. Vol. 14, Pg. 863, 1976.
domestic animals - goat/sheep LDLo oral 300mg/kg (300mg/kg) LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA Food and Cosmetics Toxicology. Vol. 14, Pg. 863, 1976.
frog LDLo parenteral 435mg/kg (435mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Journal of Pharmacology and Experimental Therapeutics. Vol. 19, Pg. 307, 1922.
frog LDLo subcutaneous 1gm/kg (1000mg/kg)   "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 1354, 1989.
mouse LD50 intraperitoneal 175mg/kg (175mg/kg) KIDNEY, URETER, AND BLADDER: OTHER CHANGES

LIVER: OTHER CHANGES

BLOOD: OTHER CHANGES
Food and Cosmetics Toxicology. Vol. 14, Pg. 863, 1976.
mouse LDLo oral 470mg/kg (470mg/kg)   Archives of Environmental Contamination and Toxicology. Vol. 14, Pg. 111, 1985.
rat LD50 oral 3450mg/kg (3450mg/kg)   Food and Cosmetics Toxicology. Vol. 14, Pg. 863, 1976.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 97.5 deg C   EXP
Boiling Point 266 deg C   EXP
pKa Dissociation Constant -3.40E+00 (none)   EXP
log P (octanol-water) 2.6 (none)   EXP
Water Solubility 498 mg/L 25 EXP
Henry's Law Constant 2.13E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.00E-10 cm3/molecule-sec 25 EST

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