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481-42-5

481-42-5 structural image
Product Name: PLUMBAGIN
Formula: C11H8O3
Synonyms: 5-Hydroxy-2-methyl-1,4-naphthoquinone
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CHEMICAL AND PHYSICAL PROPERTIES

Collision Cross Section 124.1 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]
Kovats Retention Index 1600

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Skull and Crossbones
Acute Toxicity
GHS06
GHS Hazard Statements H301:Acute toxicity,oral
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P270:Do not eat, drink or smoke when using this product.
P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 188.18 g/mol
XLogP3 2.3
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 0
Exact Mass 188.047344113 g/mol
Monoisotopic Mass 188.047344113 g/mol
Topological Polar Surface Area 54.4 Ų
Heavy Atom Count 14
Formal Charge 0
Complexity 317
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
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

Plumbagin is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 2 and 5 are substituted by methyl and hydroxy groups, respectively. It has a role as a metabolite, an immunological adjuvant, an anticoagulant and an antineoplastic agent. It is a member of phenols and a hydroxy-1,4-naphthoquinone.

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