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Substance Name: 1-Theobromineacetic acid
RN: 5614-56-2
UNII: 6XL1I8J8NT
InChIKey: YCTSCXLOPJCPDH-UHFFFAOYSA-N

Molecular Formula

  • C9-H10-N4-O4

Molecular Weight

  • 238.202
 
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Names and Synonyms

Name of Substance

  • 1-Theobromineacetic acid
  • 3,7-Dimethylxanthine-1-methanecarboxylic acid

Synonyms

  • EINECS 227-034-0
  • UNII-6XL1I8J8NT

Systematic Names

  • 1H-Purine-1-acetic acid, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-
  • 2,3,6,7-Tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid

Registry Numbers

CAS Registry Number

  • 5614-56-2

FDA UNII

  • 6XL1I8J8NT

System Generated Number

  • 0005614562

Structure Descriptors

InChI

1S/C9H10N4O4/c1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h4H,3H2,1-2H3,(H,14,15)

InChIKey

YCTSCXLOPJCPDH-UHFFFAOYSA-N

Smiles

Cn1cnc2c1c(=O)n(c(=O)n2C)CC(=O)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.170 (none)   EST
Water Solubility 1.00E+04 mg/L 25 EXP
Atmospheric OH Rate Constant 2.23E-11 cm3/molecule-sec 25 EST

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