481-42-5
Product Name:
PLUMBAGIN
Formula:
C11H8O3
Synonyms:
5-Hydroxy-2-methyl-1,4-naphthoquinone
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
Collision Cross Section | 124.1 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
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Kovats Retention Index | 1600 |
SAFETY INFORMATION
Signal word | Danger |
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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 |
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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.