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Substance Name: Trimethylcetylammonium pentachlorophenate [JAN]
RN: 87-76-3
UNII: 38FD6R5F3N
InChIKey: FDODMJVLXHAZON-UHFFFAOYSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C19-H42-N.C6-Cl5-O

Molecular Weight

  • 549.878
 
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Names and Synonyms

Name of Substance

  • Trimethylcetylammonium pentachlorophenate [JAN]

Synonyms

  • Hexadecyltrimethylammonium pentachlorophenol
  • Trimethylcetylammonium pentachlorophenate
  • UNII-38FD6R5F3N

Systematic Names

  • 1-Hexadecanaminium, N,N,N-trimethyl-, salt with pentachlorophenol (1:1) (9CI)
  • Ammonium, hexadecyltrimethyl-, pentachlorophenol
  • Ammonium, hexadecyltrimethyl-, pentachlorophenoxide (8CI)
  • Hexadecyltrimethylammonium pentachlorophenoxide (6CI,7CI)
  • N,N,N-Trimethyl-1-hexadecanaminium salt with pentachlorophenol (1:1)

Registry Numbers

CAS Registry Number

  • 87-76-3

FDA UNII

  • 38FD6R5F3N

System Generated Number

  • 0000087763

Molecular Formulas

Molecular Formula

  • C19-H42-N.C6-Cl5-O

Molecular Formula Fragments

  • C19-H42-N
  • C6-Cl5-O
  • COMPONENT

Structure Descriptors

InChI

1S/C19H42N.C6HCl5O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;7-1-2(8)4(10)6(12)5(11)3(1)9/h5-19H2,1-4H3;12H/q+1;/p-1

InChIKey

FDODMJVLXHAZON-UHFFFAOYSA-M

Smiles

c1(c(c(Cl)c([O-])c(Cl)c1Cl)Cl)Cl.C(CCCCCCCCCCCCC)CC[N+](C)(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 21mg/kg (21mg/kg)   Drugs in Japan Vol. 6, Pg. 529, 1982.
mouse LD50 oral 594mg/kg (594mg/kg)   Drugs in Japan Vol. 6, Pg. 529, 1982.
mouse LD50 subcutaneous 800mg/kg (800mg/kg)   Drugs in Japan Vol. 6, Pg. 529, 1982.
rat LD50 intraperitoneal 58mg/kg (58mg/kg)   Drugs in Japan Vol. 6, Pg. 529, 1982.
rat LD50 oral 790mg/kg (790mg/kg)   Drugs in Japan Vol. 6, Pg. 529, 1982.
rat LD50 subcutaneous 4130mg/kg (4130mg/kg)   Drugs in Japan Vol. 6, Pg. 529, 1982.