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Substance Name: 1-Penten-3-one, 4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)-
RN: 58344-82-4
InChIKey: ATJMCIYTEZOAPJ-SNAWJCMRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C14-H15-N-O5

Molecular Weight

  • 277.2745
 
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Names and Synonyms

Synonym

  • 4,4-Dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)-1-penten-3-one

Systematic Name

  • 1-Penten-3-one, 4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)-

Registry Numbers

CAS Registry Number

  • 58344-82-4

System Generated Number

  • 0058344824

Structure Descriptors

InChI

1S/C14H15NO5/c1-14(2,3)13(16)5-4-9-6-11-12(20-8-19-11)7-10(9)15(17)18/h4-7H,8H2,1-3H3/b5-4+

InChIKey

ATJMCIYTEZOAPJ-SNAWJCMRSA-N

Smiles

CC(C)(C)C(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 2gm/kg (2000mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 13, Pg. 41, 1978.