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Substance Name: 4-N-Bis(2-chloroethyl)aminobenzoic acid
RN: 1141-37-3
InChIKey: PCLQMXVMRDPVKX-UHFFFAOYSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C11-H13-Cl2-N-O2

Molecular Weight

  • 262.135
 
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Names and Synonyms

Name of Substance

  • 4-N-Bis(2-chloroethyl)aminobenzoic acid

Synonyms

  • 4-(Bis(2-chloroethyl)amino)benzoic acid
  • 4-14-00-01170 (Beilstein Handbook Reference)
  • Benzoic acid nitrogen mustard
  • Benzoic acid, 4-(bis(2-chloroethyl)amino)-
  • BRN 0988858
  • NSC 26276

Systematic Names

  • Benzoic acid, 4-(bis(2-chloroethyl)amino)- (9CI)
  • Benzoic acid, p-(bis(2-chloroethyl)amino)-

Registry Numbers

CAS Registry Number

  • 1141-37-3

System Generated Number

  • 0001141373

Structure Descriptors

InChI

1S/C11H13Cl2NO2/c12-5-7-14(8-6-13)10-3-1-9(2-4-10)11(15)16/h1-4H,5-8H2,(H,15,16)

InChIKey

PCLQMXVMRDPVKX-UHFFFAOYSA-N

Smiles

c1(N(CCCl)CCCl)ccc(C(O)=O)cc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 160mg/kg (160mg/kg)   Journal of Medicinal Chemistry. Vol. 8, Pg. 167, 1965.
rat LD50 intraperitoneal 240mg/kg (240mg/kg)   Journal of Medicinal Chemistry. Vol. 8, Pg. 167, 1965.
rat LD50 unreported 63mg/kg (63mg/kg)   Neoplasma. Vol. 27, Pg. 261, 1980.