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Substance Name: Benz(j)aceanthrylene, 1,2-dihydro-3-methyl-, compd. with 2,4,6-trinitrophenol (1:1)
RN: 63041-80-5
InChIKey: RHOJZLWOEBOBKP-UHFFFAOYSA-N

Classification Code

  • Tumor Data

Molecular Formula

  • C21-H16.C6-H3-N3-O7

Molecular Weight

  • 529.459
 
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Names and Synonyms

Synonyms

  • 1,2-Dihydro-3-methylbenz(j)aceanthrylene compd. wth 2,4,6-trinitrophenol (1:1)
  • 2,4,6-Trinitrophenol compd. with 1,2-dihydro-3-methylbenz(j)aceanthrylene
  • 20-Methylcholanthrene picrate
  • 3-Methylcholanthrene compd. with picric acid (1:1)
  • Picric acid, compd. with 3-methylcholanthrene (1:1)

Systematic Name

  • Benz(j)aceanthrylene, 1,2-dihydro-3-methyl-, compd. with 2,4,6-trinitrophenol (1:1)

Registry Numbers

CAS Registry Number

  • 63041-80-5

System Generated Number

  • 0063041805

Molecular Formulas

Molecular Formula

  • C21-H16.C6-H3-N3-O7

Molecular Formula Fragments

  • C21-H16
  • C6-H3-N3-O7
  • COMPONENT

Structure Descriptors

InChI

1S/C21H16O2.C6H3N3O7/c1-11-6-7-13-10-16-14-5-3-2-4-12(14)8-9-15(16)19-18(13)17(11)20(22)21(19)23;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-10,20-23H,1H3;1-2,10H

InChIKey

RHOJZLWOEBOBKP-UHFFFAOYSA-N

Smiles

c12c3cc4c(c2[C@@H](O)[C@@H](c1c(C)cc3)O)ccc1c4cccc1.c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]