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Substance Name: 7-(2-Chloroethyl)theophylline
RN: 5878-61-5
UNII: Y7202UN6B7
InChIKey: QCIARNIKNKKHFH-UHFFFAOYSA-N

Note

  • Adenosine antagonist.

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H11-Cl-N4-O2

Molecular Weight

  • 242.6649
 
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Names and Synonyms

Name of Substance

  • 7-(2-Chloroethyl)theophylline

Synonyms

  • 1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-
  • 4-26-00-02346 (Beilstein Handbook Reference)
  • 7-(2-Chloroethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
  • 7-(2-Chloroethyl)theophylline
  • 7-(beta-Chlorethyl)theophylline
  • 7-(Chloroethyl)theophylline
  • Benaphyllin
  • beta-Chloroethyltheophylline
  • BRN 0251755
  • EINECS 227-553-2
  • Eupnophile
  • NSC 337614
  • UNII-Y7202UN6B7

Systematic Names

  • 1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl- (9CI)
  • 7-(2-Chloroethyl)-1,3-dimethyl-(1H,3H)-purine-2,6-dione
  • Theophylline, 7-(2-chloroethyl)-

Registry Numbers

CAS Registry Number

  • 5878-61-5

FDA UNII

  • Y7202UN6B7

System Generated Number

  • 0005878615

Structure Descriptors

InChI

1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3

InChIKey

QCIARNIKNKKHFH-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCCl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 281mg/kg (281mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956.
mouse LD50 oral 374mg/kg (374mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956.
quail LD50 oral > 100mg/kg (100mg/kg)   Ecotoxicology and Environmental Safety. Vol. 6, Pg. 149, 1982.