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Substance Name: NSC 127755
RN: 31368-48-6
InChIKey: JNVLQWBZTYBYKN-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H24-Cl2-F-N5-O2-S.C2-H6-O3-S

Molecular Weight

  • 610.556
 
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Names and Synonyms

Name of Substance

  • NSC 127755

Synonyms

  • Dihydrotriazine derivative
  • NSC 127755

Systematic Names

  • Benzenesulfonyl fluoride, 3-chloro-4-(4-(2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl)butyl)-, monoethanesulfonate (9CI)
  • Ethanesulfonic acid, compd. with 3-chloro-4-(4-(2-chloro-4-(4,6-diamino-2,2-dimethyl-s-triazin-1(2H)-yl)phenyl)butyl)benzenesulfonyl fluoride (1:1)

Registry Numbers

CAS Registry Number

  • 31368-48-6

System Generated Number

  • 0031368486

Molecular Formulas

Molecular Formula

  • C21-H24-Cl2-F-N5-O2-S.C2-H6-O3-S

Molecular Formula Fragments

  • C2-H6-O3-S
  • C21-H24-Cl2-F-N5-O2-S
  • COMPONENT

Structure Descriptors

InChI

1S/C21H24Cl2FN5O2S.C2H6O3S/c1-21(2)28-19(25)27-20(26)29(21)15-9-7-13(17(22)11-15)5-3-4-6-14-8-10-16(12-18(14)23)32(24,30)31;1-2-6(3,4)5/h7-12H,3-6H2,1-2H3,(H4,25,26,27,28);2H2,1H3,(H,3,4,5)

InChIKey

JNVLQWBZTYBYKN-UHFFFAOYSA-N

Smiles

C(C)S(=O)(=O)O.FS(c1ccc(c(c1)Cl)CCCCc1c(cc(cc1)N1C(N=C(N=C1N)N)(C)C)Cl)(=O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 35980ug/kg (35.98mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,
mouse LDLo intravenous 7500ug/kg (7.5mg/kg)   Cancer Research. Vol. 42, Pg. 1707, 1982.