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88337-96-6

88337-96-6 structural image
Product Name: 15-ACETOXY-3ALPHA,7ALPHA-DIHYDROXY-12,13-EPOXYTRICHOTHEC-9-EN-8-ONE
Formula: C17H22O7
Synonyms: 15-AcDON;15-ADON;3-d3-AcDON;15-Acetoxy-3α,7α-dihydroxy-12,13-epoxytrichothec-9-en-8-one;15-Acetylvomitoxin
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CHEMICAL AND PHYSICAL PROPERTIES

Collision Cross Section 196 Ų [M+H3C2O2]- [CCS Type: TW, Method: calibrated with polyalanine]

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Skull and Crossbones
Acute Toxicity
GHS06
GHS Hazard Statements H300:Acute toxicity,oral
Precautionary Statement Codes P280:Wear protective gloves/protective clothing/eye protection/face protection.

COMPUTED DESCRIPTORS

Molecular Weight 338.4 g/mol
XLogP3 -0.7
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 7
Rotatable Bond Count 3
Exact Mass 338.13655304 g/mol
Monoisotopic Mass 338.13655304 g/mol
Topological Polar Surface Area 106 Ų
Heavy Atom Count 24
Formal Charge 0
Complexity 657
Isotope Atom Count 0
Defined Atom Stereocenter Count 7
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

15-acetyldeoxynivalenol is a trichothecene mycotoxin that is deoxynivalenol acetylated on the oxygen at C-15. A skin and eye irritant, along with its 3-acetyl regioisomer and its parent deoxynivalenol it is considered among the most commonly and widely distributed cereal contaminants. It has a role as an epitope and a mycotoxin. It is functionally related to a deoxynivalenol.