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Home> Encyclopedia > Hot Product Listed R   > Rugulosin, (1S,1'S,2R,2'R,3S,3'S,9ar,9'ar)-
38981-02-1 structure

Rugulosin, (1S,1'S,2R,2'R,3S,3'S,9ar,9'ar)-

Iupac Name:methyl N-[(2-amino-5-nitrophenyl)carbamothioyl]carbamate
CAS No.:38981-02-1
Molecular Weight:270.263
Molecular Formula:C12H11N3O3 (isomer)
Names and Identifiers
Synonyms

5H,6H-6,13A,5A,14-(1,2,3,4)Butanetetraylcycloocta(1,2-B:5,6-B')dinaphthalene-5,8,13,16(14H)-tetrone, 1,7,9,15,17,20-hexahydroxy-3,11-dimethyl-, (5ar-(5ar*,6S*,13ar*,14S*,17R*,18S*,19S*,20R*))- Radicalisin Rugulosin - forM

Inchi
InChI=1S/C9H10N4O4S/c1-17-9(14)12-8(18)11-7-4-5(13(15)16)2-3-6(7)10/h2-4H,10H2,1H3,(H2,11,12,14,18)
InChkey
QVXGXKQYZXVOJG-UHFFFAOYSA-N
Canonical Smiles
COC(=O)NC(=S)NC1=C(C=CC(=C1)[N+](=O)[O-])N
Properties
Density
1.098
Flash Point
235.2°C
Safety and Handling
Safety

Poison by intraperitoneal route. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

Toxicity
1.    

mmo-sat 10 µg/7H

    JEPTDQ    Journal of Environmental Pathology and Toxicology. 2 (2)(1978),313.
2.    

mrc-bcs 20 µg/disc

    CNREA8    Cancer Research. 36 (1976),445.
3.    

ipr-rat LD50:44 mg/kg

    JJEMAG    Japanese Journal of Experimental Medicine. 41 (1971),177.
4.    

ipr-mus LD50:55 mg/kg

    JJEMAG    Japanese Journal of Experimental Medicine. 41 (1971),177.
Report

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 40 ,1986,p. 99.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human No Adequate Data IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 40 ,1986,p. 99.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . EPA Genetic Toxicology Program.

Computational chemical data
  • Molecular Weight:270.263g/mol
  • Molecular Formula:C12H11N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:270.042
  • Monoisotopic Mass:270.042
  • Complexity:346
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
 
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