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Substance Name: 1,3-Propanediol, 2-((benzo(a)pyren-6-ylmethyl)amino)-2-methyl-, methanesulfonate (salt)
RN: 104525-00-0
InChIKey: IUWZVCZOVABJCB-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H23-N-O2.C-H4-O3-S

Molecular Weight

  • 465.567
 
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Names and Synonyms

Synonyms

  • 2-((Benzo(a)pyren-6-ylmethyl)amino)-2-methyl-1,3-propanediol methanesulfonate
  • 2-((Benzo(a)pyren-6-ylmethyl)amino)-2-methyl-1,3-propanediol methanesulfonate (salt)

Systematic Name

  • 1,3-Propanediol, 2-((benzo(a)pyren-6-ylmethyl)amino)-2-methyl-, methanesulfonate (salt)

Registry Numbers

CAS Registry Number

  • 104525-00-0

System Generated Number

  • 0104525000

Molecular Formulas

Molecular Formula

  • C25-H23-N-O2.C-H4-O3-S

Molecular Formula Fragments

  • C-H4-O3-S
  • C25-H23-N-O2
  • COMPONENT

Structure Descriptors

InChI

1S/C25H23NO2.CH4O3S/c1-25(14-27,15-28)26-13-22-19-8-3-2-7-18(19)20-11-9-16-5-4-6-17-10-12-21(22)24(20)23(16)17;1-5(2,3)4/h2-12,26-28H,13-15H2,1H3;1H3,(H,2,3,4)

InChIKey

IUWZVCZOVABJCB-UHFFFAOYSA-N

Smiles

C(C(C)(NCc1c2c(c3ccc4cccc5ccc1c3c45)cccc2)CO)O.CS(=O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD20 unreported 123mg/kg (123mg/kg)   Journal of Medicinal Chemistry. Vol. 34, Pg. 1983, 1991.