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Tembotrione

Cat No.:V41645 Purity: ≥98%
Tembotrione is a drug that may reduce carrot productivity.
Tembotrione
Tembotrione Chemical Structure CAS No.: 335104-84-2
Product category: New3
This product is for research use only, not for human use. We do not sell to patients.
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Product Description
Tembotrione is a drug that may reduce carrot productivity. Tembotrione has activity that reduces carrot stem mass. Tembotrione may be utilized to study total carrot productivity
Biological Activity I Assay Protocols (From Reference)
ADME/Pharmacokinetics
Absorption, Distribution and Excretion
In a series of metabolic studies, [phenyl-U-14C]-AE 0172747 (tembotrione/ batch number Z 31053-4; radiochemical purity 99.5%) or [cyclohexyl-UL-14C]-AE 0172747 (tembotrione/ batch numbers BECH 1517 or BECH 1523; radiochemical purity >98%) was dissolved in PEG 200 and administered to four Wistar rats per group (per sex per dose) via gavage at doses of 5 or 1000 mg/kg, respectively. Concentration-time curves of radioactivity in blood and plasma were calculated, radioactivity concentrations in tissues and excreta were determined, and metabolites in urine and feces were identified and quantified. The test compounds were rapidly absorbed, and radioactivity was detected in the blood and plasma of all animals at the first measurement time point (30 minutes after administration), in both radiolabeled forms. The mean maximum concentration (Cmax) in blood and plasma was higher in males than in females. Furthermore, at both doses, the AUC values in blood and plasma were higher in males than in females. In both males and females, the AUC values in blood and plasma indicated that the mean systemic exposure was significantly higher in the 1000 mg/kg dose group than in the 5 mg/kg dose group (>200-fold), which is clearly due to the initial elimination/biotransformation process reaching saturation, resulting in a slower initial elimination phase. Other blood and plasma parameters were generally similar across different doses and radiolabeling forms. In animals receiving the 5 mg/kg dose group with both radiolabeling forms, the mean radioactivity levels were highest in the liver and kidneys. Radioactivity levels in other tissues did not exceed 0.12% of the administered dose. In animals receiving 1000 mg/kg [phenyl-U-14C]-AE 0172747, the mean radioactivity levels were highest in the skin/hair and carcass. Radioactivity levels in other tissues did not exceed 0.06% of the administered dose. In male animals receiving 5 mg/kg [phenyl-U-14C], the highest radioactive concentrations were detected in the liver, kidneys, skin, and carcass. In female animals receiving 5 mg/kg [phenyl-U-14C], and in both male and female animals receiving [cyclohexyl-UL-14C], the highest radioactive concentrations were detected in the liver, kidneys, skin, and carcass. In male and female animals receiving 1000 mg/kg [phenyl-U-14C], the highest radioactive concentrations were detected in the skin, liver, kidneys, stomach (and its contents), and carcass, with no evidence of bioaccumulation. Overall recoveries ranged from 96.3% to 102.7% of the administered dose, with no differences observed between dose levels or radiolabeled sites. Significant sex differences were observed in the route of excretion. In the 5 mg/kg dose group, the majority of the radioactive material was found in the feces of male animals, while in female animals, the majority of the radioactive material was found in the urine. At this dose, most of the radioactive material in urine was recovered within the first 6 hours after administration, while most of the radioactive material in feces was recovered within the first 24 hours. The radioactive material content in tissue and cage rinsing solutions was less than 5.1%. Sex differences in excretion pathways were also observed in the 1000 mg/kg dose group. The proportion of radioactive material recovered in feces and urine was approximately equal in males, while most of the radioactive material in urine was present in females. At this dose, most of the radioactive material in urine was recovered within the first 24 hours, while most of the radioactive material in feces was recovered within the first 48 hours. The radioactive material content in tissue and cage rinsing solutions was less than 10.1%. The tested compound was extensively metabolized. Most of the radioactive material in urine and fecal extract samples was present as the parent compound and up to 11 metabolites. The metabolic profiles of the two radiolabeled forms were qualitatively similar; however, the metabolic profiles differed between the high-dose and low-dose groups, and there were significant differences between sexes. The primary metabolic pathway was the hydroxylation of the cyclohexyl ring in the molecule (oxidation pathway). In excrement, the parent compound and identified compounds accounted for 68.1% to 93.2% of the administered dose, while unidentified metabolites accounted for 2.5% to 13.8%. Excrement accounted for 82.3% to 104.9% of the total administered dose. The parent compound accounted for 1.9% to 59.9% of the total radioactive clearance, with the highest concentration in the urine of female rats (44.1% to 59.4%). Low-dose male rats excreted small amounts of the parent compound (1.9% to 3.0%), while high-dose male rats excreted moderate amounts (33.8%). The most abundant metabolite at both doses was 4-hydroxy-AE 0172747, with higher excretion rates in low-dose male rats than in low-dose female rats. High-dose male and female rats excreted approximately equal amounts. Besides 4-hydroxy-AE 0172747, the only metabolite with a concentration exceeding 5% of the administered dose was 5-hydroxy-AE 0172747. Male rats excreted more temotrione than female rats. Rat metabolic data indicated that temotrione was well absorbed. Over 96.3% of the administered dose was excreted in urine and feces within 24 hours. Excretion routes differed by sex. The primary excretion route was urine in females, and urine and feces in males. In the low-dose group, males excreted up to 24.4% and 70.4% of the administered dose in urine and feces, respectively; females excreted up to 79.1% and 20% of the administered dose in urine and feces, respectively. In the high-dose group, females excreted up to 63.7% and 28.5% of the administered dose in urine and feces, respectively; males excreted up to 44.2% and 49.1% of the administered dose in urine and feces, respectively. The low-dose group had the highest average radioactive content in the liver (1.7–3.5%) and kidneys (0.14–0.26%). In the high-dose group, the highest average concentrations of radioactive material were found in skin/hair (0.22–0.33%) and carcass. The highest concentrations were found in the skin, followed by the liver, kidneys, stomach (and its contents), and carcass. The mean plasma maximum concentration (Cmax) and AUC were both higher in men than in women. AUC under-areas in both blood and plasma across all sexes indicated that the mean systemic exposure in the 1000 mg/kg dose group was significantly higher than that in the 5 mg/kg dose group (>200-fold), which is clearly due to the initial elimination/biotransformation process reaching saturation, leading to a slower initial elimination phase. In an in vivo skin penetration study, a suspension concentrate containing 420 g/L AE 0172747 and 210 g/L isoxazolidinyl ethyl ester, specifically [phenyl-UL-14C]-AE 0172747 (temotrione/, radiochemical purity >98%; batch number BECH 0857), was applied to a 2 x 6 cm² skin area in four male Wistar (Rj:WI[IOPS HAN]) rats at dose levels of 0, 6.6, 66, or 660 ug/cm². Exposure times for each dose group were 0.5, 1, 2, 4, 10, and 24 hours. After each exposure, skin samples, urine, feces, processed skin, cardiac blood, kidneys, liver, brain, spleen, and residual carcasses were collected for radioactive analysis. The recoveries of the administered doses ranged from 90.8% to 98.7%. The radioactivity distribution was generally similar across the dose groups. Most of the administered dose was recovered from skin swabs, accounting for 76% to 93% of the administered dose. 76% to 94% of the administered dose was not absorbed. A general trend of increasing skin absorption over time was observed, and the radioactive material content in treated skin generally increased with decreasing dose levels. Estimates of skin absorption were based on the sum of treated skin area and direct absorption (urine + feces + cage cleaning solution + carcass + brain + spleen + liver + kidney + blood + untreated skin + surrounding skin). Skin absorption rates were 8.3–14.9% (low dose), 4.8–12.8% (medium dose), and 1.7–4.8% (high dose) of the administered dose, respectively. Skin absorption was not directly proportional to the dose. Exposure time for all treatments (administered dose levels) did not exceed 24 hours. The most conservative estimate in the risk assessment was a 15% skin absorption rate observed 4 hours after administration of a low dose (6.6 μg/cm²). This value should be considered to protect commercial users.
Metabolism/Metabolites
The parent molecule and its 11 metabolites were identified and isolated from the urine and feces of rats. The metabolographic profiles of the two radiolabeled forms were qualitatively similar; however, the metabolographic profiles of the high-dose and low-dose groups were not identical, and sex differences were observed. The excretion of the parent molecule in the urine of female rats was the highest (44.1–59.4%). In contrast, the excretion of the parent molecule in the urine of male rats in the low-dose and high-dose groups was 1.9–3.0% and 33.8%, respectively. The most abundant metabolites were 4-hydroxythiophene and 5-hydroxythiophene. Other metabolites present in less than 5% included 4,5-dihydroxybenzyl alcohol, dihydroxybenzophenone, 4-hydroxybenzyl alcohol, and ketohydroxyhexanoic acid ([cyclohexyl-UL-14C] only). Except for the high-dose group, the excretion of both major metabolites was higher in males than in females; in the high-dose group, the excretion of 4-hydroxyTembotrione was roughly equal in both sexes. The first step in the metabolism of temotraone is the hydroxylation of the cyclohexyl ring in the molecule (oxidation pathway). In a series of metabolic studies (MRID 46695726, 46695727, 46695728, and 46695729), [phenyl-U-14C]-AE 0172747 (batch number Z 31053-4; radiochemical purity 99.5%) or [cyclohexyl-UL-14C]-AE 0172747 (batch numbers BECH 1517 or BECH 1523; radiochemical purity >98%) dissolved in PEG 200 were administered to four Wistar rats per group (per sex per dose) at doses of 5 or 1000 mg/kg, respectively. Concentration-time curves of radioactive substances in blood and plasma were calculated, radioactive substance concentrations in tissues and excreta were determined, and metabolites in urine and feces were identified and quantified. The test compound was rapidly absorbed, and radioactivity was detected in the blood and plasma of all animals at the first measurement time point (30 minutes after administration), for both radiolabeled forms. The mean maximum concentration (Cmax) in blood and plasma was higher in males than in females. Furthermore, the AUC values in blood and plasma were higher in males than in females at both doses. In both sexes, the AUC in blood and plasma indicated that the mean systemic exposure was significantly higher in the 1000 mg/kg dose group than in the 5 mg/kg dose group (>200-fold), which is clearly due to the initial elimination/biotransformation process reaching saturation, resulting in a slower initial elimination phase. Other blood and plasma parameters were generally similar across different doses and radiolabeled forms. In animals treated with 5 mg/kg doses of the two radiolabeled substances (phenyl-U-14C and cyclohexyl-U-14C), the mean radioactivity levels were highest in the liver and kidneys. Radioactivity levels in other tissues did not exceed 0.12% of the administered dose. In animals treated with [phenyl-U-14C]-AE 0172747 at a dose of 1000 mg/kg, the highest mean radioactivity levels were observed in the skin/hair and carcass. Radioactivity levels in other tissues did not exceed 0.06% of the administered dose. In male animals treated with [phenyl-U-14C] at a dose of 5 mg/kg, the highest radioactivity concentrations were found in the liver, kidneys, skin, and carcass. In female animals treated with [phenyl-U-14C] at a dose of 5 mg/kg, and in both male and female animals treated with [cyclohexyl-U-14C] at a dose of 5 mg/kg, the highest radioactivity concentrations were found in the liver, kidneys, skin, and carcass. In male and female animals in the 1000 mg/kg [phenyl-U-14C] dose group, the highest detected radioactivity concentrations were found in the skin, liver, kidneys, stomach (and its contents), and carcass, with no indication of bioaccumulation. Overall recoveries ranged from 96.3% to 102.7% of the administered dose, with no differences observed between dose levels or radiolabeled sites. Significant sex differences were observed in the route of excretion. At a dose of 5 mg/kg, most of the radioactive material was found in the feces of males, while in the urine of females. At this dose, most of the radioactive material in the urine was recovered within the first 6 hours after administration, while most of the radioactive material in the feces was recovered within the first 24 hours. The radioactive material content in both tissue and cage cleaning solutions was less than 5.1%. Sex differences in the route of excretion were also observed in the 1000 mg/kg dose group. In males, the proportions of radioactive material recovered in feces and urine were approximately equal; while in females, most of the radioactive material was recovered in the urine. At this dose, most of the radioactive material in the urine was recovered within the first 24 hours, while most of the radioactive material in the feces was recovered within the first 48 hours. The radioactive material content in both tissue and cage cleaning solutions was less than 10.1%. The test compound was extensively metabolized. The majority of radioactive material in urine and fecal extracts was present as the parent compound and up to 11 metabolites. The metabolic profiles of the two radiolabeled forms were qualitatively similar; however, differences existed between the high-dose and low-dose groups, and significant differences existed between males and females. The primary metabolic pathway was the hydroxylation of the cyclohexyl ring in the molecule (oxidation pathway). In excrement, the parent compound and identified compounds accounted for 68.1%–93.2% of the administered dose, while unidentified metabolites accounted for 2.5%–13.8%. Excrement contained 82.3%–104.9% of the total administered dose. The parent compound accounted for 1.9%–59.9% of the total radioactive clearance, with the highest concentration in the urine of female animals (44.1%–59.4%). Males in the low-dose group excreted small amounts of the parent compound (1.9%–3.0%), while males in the high-dose group excreted a moderate amount (33.8%). The most abundant metabolite in both dosage groups was 4-hydroxy-AE 0172747, with higher excretion rates in males than females in the low-dose group. Excretion rates were approximately equal in males and females in the high-dose group. Besides 5-hydroxy-AE 0172747, the only metabolite with a concentration exceeding 5% of the administered dose was 5-hydroxy-AE 0172747. Excretion rates were higher in male rats than in female rats. Rat metabolic data indicated that temotradone was well absorbed. Over 96% of the administered dose was excreted via urine and feces within 24 hours. Slight sex differences were observed in the excretion pathway. The primary excretion route in female rats was urine, while in male rats it was both urine and feces. The tissues with the highest radioactive concentrations were the skin, followed by the liver, kidneys, stomach (and its contents), and carcass. The mean plasma concentration, maximum plasma concentration (Cmax), and area under the concentration-time curve (AUC) were all higher in male rats than in female rats. The main step in the metabolism of temotraone is the hydroxylation of the cyclohexyl ring in the molecule (oxidation pathway).
Toxicity/Toxicokinetics
Interactions
In a subchronic toxicity study, two groups of 10 male and 10 female Wistar rats (Groups 1 and 3) were fed a basal diet, while two other groups of 10 male and 10 female Wistar rats (Groups 2 and 4) were fed a diet supplemented with 20,000 ppm (2%) L-tyrosine (lot numbers 078H06822 and 123K0376; purity >99%) for 28 days. (The tyrosine supplementation was approximately three to five times the normal dietary intake.) Rats in Groups 3 and 4 were administered 10 μg/kg body weight/day of 2-(2-nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedione (NTBC), a 4-hydroxyphenylpyruvate dioxygenase inhibitor, via gavage. This study aimed to determine the effects of elevated plasma tyrosine levels on the eyes, kidneys, liver, pancreas, and thyroid gland in rats. One female rat in group 3 (2% tyrosine + 10 μg/kg body weight/day NTBC) died during the study period, but her death was unrelated to the treatment. No effect of the treatment on body weight, weight gain, or food consumption was observed. In group 4 (2% tyrosine + 10 μg/kg body weight/day NTBC), 9 out of 10 male rats and 3 out of 10 female rats developed one or more white areas in the eyes between days 23 and 26. Pre-euthanasia fundus examination revealed corneal edema in 9 out of 10 male rats in group 4, and “snowflake-like” corneal opacities in all male rats and 3 out of 10 female rats. Additionally, 3 male rats in group 4 developed congestive iritis. No ocular abnormalities were observed in either male or female rats in groups 2 (2% tyrosine) and 3 (10 μg/kg body weight/day NTBC). The mean plasma tyrosine concentrations in male and female rats in groups 3 and 4 increased significantly by 18-23 times on the day of sacrifice, while the plasma tyrosine concentrations in group 2 rats were unaffected by treatment. Although the liver/body weight ratio was statistically significantly increased in male and female rats in group 4, no histological correlation was found. No other treatment-related organ weight changes were observed. Treatment-related microscopic lesions were found in the pancreas, thyroid gland, and eyes of rats in group 4. The incidence of focal/multifocal acinar atrophy/fibrosis and/or acinar degeneration/apoptosis, as well as the incidence of focal/multifocal or diffuse inflammation, was increased in the pancreas of both male and female rats in group 4. In the thyroid gland, the incidence of glial changes was increased in male rats in group 4, but not in female rats. In the eyes, the incidence of unilateral and bilateral keratitis was significantly increased in male rats, while only 1/10 of female rats in group 4 showed mild keratitis. No treatment-related effects were observed in either male or female rats in groups 2 and 3. In the subchronic toxicity study, five male and five female Wistar rats in each of the two groups (groups 1 and 3) were fed a basal diet, while five male and five female Wistar rats in each of the other two groups (groups 2 and 4) were fed a diet supplemented with 20,000 ppm (2%) L-tyrosine (batch number 114K0375, purity 98.9%) for 28 days. (The tyrosine supplement was approximately three to five times the normal dietary intake.) Rats in groups 3 and 4 were administered 10 μg/kg body weight of 2-(2-nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedione (NTBC), a 4-hydroxyphenylpyruvate dioxygenase inhibitor, daily by gavage. This study aimed to determine the effects of elevated plasma tyrosine concentrations on the eyes, kidneys, liver, pancreas, and thyroid gland in rats. No toxicologically significant effects on body weight or food intake were observed. In Group 4 (dietary tyrosine content 2%, administered NTBC at 10 μg/kg body weight/day via gavage), all male rats and 1/5 of the female rats developed white patches in their eyes from day 24 until the end of the study. Furthermore, 4 out of 5 male rats in Group 4 had semi-closed eyes from day 22 until the end of the study. The mean plasma tyrosine concentration in both male and female rats in Group 4 increased over time, from approximately 3 to 5 times on day 2 to 24 times in males and 18 times in females on day 21. Treatment with NTBC alone at 10 μg/kg body weight/day had minimal effect on plasma tyrosine concentrations in both male and female rats, increasing only 3 to 5.8 times, respectively, on days 29 and 30. After overnight fasting, plasma tyrosine concentrations increased 18 to 18 times in male rats and 27 to 18 times in female rats in the NTBC-treated group. Treatment with 2% dietary tyrosine alone increased plasma tyrosine concentrations in male and female rats by less than 5-fold, and plasma tyrosine concentrations decreased after fasting. The absolute or relative weights of the liver, brain, kidneys, or thyroid gland were not affected in rats treated with tyrosine, NTBC, or a combination of tyrosine and NTBC. Macroscopically, mild to slight bilateral ocular opacities were observed in all male rats and one-fifth of the female rats treated with tyrosine/NTBC; microscopically, treatment-related lesions were found in the eyes, pancreas, and thyroid gland. Bilateral keratitis was observed in all male rats and one female rat; diffuse mixed interstitial cell inflammation was observed in the pancreas of two male rats and one female rat. Pancreatic lesions were associated with focal/multifocal acinar degeneration and an increased incidence of apoptosis. Mild to slight thyroid colloid changes were observed in three out of five male rats in four groups. No treatment-related ocular, pancreatic, or thyroid lesions were observed in rats treated with tyrosine or NTBC alone. This study demonstrates the existence of a prolonged tyrosine concentration threshold in rats, exceeding which macroscopic and/or microscopic lesions appear in the eyes, pancreas, and thyroid gland. These effects occur when rats are fed a diet containing three to five times the normal dietary tyrosine intake, while simultaneously inhibiting one of the tyrosine-degrading enzymes.
Non-human toxicity values
Rat inhalation LC50 > 5.03 mg/L/4 hr
Rat dermal LD50 > 2,000 mg/kg
Rat oral LD50 > 2,000 mg/kg
Additional Infomation
Tembotrione is an aromatic ketone with the structure 2-benzoylcyclohexane-1,3-dione, in which the phenyl group at positions 2, 3, and 4 is substituted with chlorine, (2,2,2-trifluoroethoxy)methyl, and methylsulfonyl, respectively. It is a post-emergence herbicide, often used in combination with the herbicide safener cyclopropanesulfonamide, to control various broadleaf and grass weeds in corn and other crops. Tembotrione has multiple functions, including herbicide, agrochemical, EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, and carotenoid biosynthesis inhibitor. It is a sulfone, cyclic ketone, aromatic ketone, monochlorobenzene compound, organofluorine compound, ether, and β-trione.
Mechanism of Action
Thiamethoxam is a broad-spectrum early and mid-emergence post-emergence herbicide, belonging to the trione class of herbicides.
Its mechanism of action is to inhibit 4-hydroxyphenylpyruvate dioxygenase (HPPD), leading to the destruction of chlorophyll through photo-oxidation, thus causing the newly formed leaf tissue to fade. In mammals, HPPD is a key enzyme in tyrosine catabolism. It catalyzes the conversion of 4-hydroxyphenylpyruvate (HPP) to homogentisic acid. Inhibition of HPPD causes HPPP to be reconverted to tyrosine, resulting in elevated blood tyrosine levels (tyrosinemia).
These protocols are for reference only. InvivoChem does not independently validate these methods.
Physicochemical Properties
Molecular Formula
C17H16O6F3SCL
Molecular Weight
440.81854
Exact Mass
440.031
CAS #
335104-84-2
PubChem CID
11556911
Appearance
Beige powder
Density
1.458g/cm3
Boiling Point
612.86ºC at 760 mmHg
Melting Point
123 °C
MP: 117 °C
Flash Point
324.446ºC
Index of Refraction
1.519
LogP
4.024
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
6
Heavy Atom Count
28
Complexity
714
Defined Atom Stereocenter Count
0
SMILES
ClC1C(COCC(F)(F)F)=C(S(C)(=O)=O)C=CC=1C(C1C(=O)CCCC1=O)=O
InChi Key
IUQAXCIUEPFPSF-UHFFFAOYSA-N
InChi Code
InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3
Chemical Name
2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
HS Tariff Code
2934.99.9001
Storage

Powder      -20°C    3 years

                     4°C     2 years

In solvent   -80°C    6 months

                  -20°C    1 month

Shipping Condition
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
Solubility Data
Solubility (In Vitro)
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
Solubility (In Vivo)
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.

Injection Formulations
(e.g. IP/IV/IM/SC)
Injection Formulation 1: DMSO : Tween 80: Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution 50 μL Tween 80 850 μL Saline)
*Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution.
Injection Formulation 2: DMSO : PEG300Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO 400 μLPEG300 50 μL Tween 80 450 μL Saline)
Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO 900 μL Corn oil)
Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals).
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Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO 900 μL (20% SBE-β-CD in saline)]
*Preparation of 20% SBE-β-CD in Saline (4°C,1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.
Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin 500 μL Saline)
Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO 100 μLPEG300 200 μL castor oil 650 μL Saline)
Injection Formulation 7: Ethanol : Cremophor : Saline = 10: 10 : 80 (i.e. 100 μL Ethanol 100 μL Cremophor 800 μL Saline)
Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline
Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH 900 μL Corn oil)
Injection Formulation 10: EtOH : PEG300Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH 400 μLPEG300 50 μL Tween 80 450 μL Saline)


Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium)
Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose
Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals).
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Oral Formulation 3: Dissolved in PEG400
Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose
Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose
Oral Formulation 6: Mixing with food powders


Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently.

 (Please use freshly prepared in vivo formulations for optimal results.)
Preparing Stock Solutions 1 mg 5 mg 10 mg
1 mM 2.2685 mL 11.3425 mL 22.6850 mL
5 mM 0.4537 mL 2.2685 mL 4.5370 mL
10 mM 0.2269 mL 1.1342 mL 2.2685 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.

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  • Molecular mass (or molecular weight) is the mass of one molecule of a substance and is expressed in the unified atomic mass units (u). (1 u is equal to 1/12 the mass of one atom of carbon-12)
  • Molar mass (molar weight) is the mass of one mole of a substance and is expressed in g/mol.
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Reconstitution Calculator allows you to calculate the volume of solvent required to reconstitute your vial.

  • Enter the mass of the reagent and the desired reconstitution concentration as well as the correct units
  • Click the “Calculate” button
  • The answer appears in the Volume (to add to vial) box
In vivo Formulation Calculator (Clear solution)
Step 1: Enter information below (Recommended: An additional animal to make allowance for loss during the experiment)
Step 2: Enter in vivo formulation (This is only a calculator, not the exact formulation for a specific product. Please contact us first if there is no in vivo formulation in the solubility section.)
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Calculation results

Working concentration mg/mL;

Method for preparing DMSO stock solution mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.

Method for preparing in vivo formulation:Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O,mix and clarify.

(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
             (2) Be sure to add the solvent(s) in order.

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