518-75-2
Product Name:
CITRININ
Formula:
C13H14O5
Synonyms:
CIT;Citron protein;CTRO;Rho-interacting;(3R,4S)-8-Hydroxy-3,4,5-Trimethyl-6-Oxo-4,6-Dihydro-3H-Isochromene-7-Carboxylic Acid
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Lemon-yellow solid; [Merck Index] |
|---|---|
| Color/Form | Lemon-yellow needles from alc |
| Boiling Point | 178-179 °C (decomposes) |
| Solubility | Practically insol in water; sol in alc, dioxane, dilute alkali |
| Vapor Pressure | 5.6X10-10 mm Hg at 25 °C /Estimated/ |
| LogP | log Kow = 0.45 /Estimated/ |
| Henry's Law Constant | Henry's Law constant = 2.1X10-15 atm-cu m/mole at 25 °C /Estimated/ |
| Optical Rotation | Specific optical rotation: -37.4 deg at 18 °C/D (alc, 1.15%); max absorption: 250 nm, 331 nm (epsilon= 370, 418, 1%, 1 cm) |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes. |
| pH | Strong acid |
| Collision Cross Section | 148 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine] |
| Other Experimental Properties | Hydroxyl radical reaction rate constant = 8.4X10-11 cu cm/molec-sec at 25 °C /Estimated/ |
| Chemical Classes | Biological Agents -> Mycotoxins |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06  Health Hazard GHS08 |
| GHS Hazard Statements |
H351:Carcinogenicity |
| Precautionary Statement Codes |
P202:Do not handle until all safety precautions have been read and understood. P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
COMPUTED DESCRIPTORS
| Molecular Weight | 250.25 g/mol |
|---|---|
| XLogP3 | 1.7 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 250.08412354 g/mol |
| Monoisotopic Mass | 250.08412354 g/mol |
| Topological Polar Surface Area | 83.8 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 536 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| 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
(-)-citrinin is a citrinin. It has a role as a Penicillium metabolite. It is an enantiomer of a (+)-citrinin.