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The trans-Tramadol hydrochloride, with the CAS registry number 73806-49-2, is also known as K-315. This chemical's molecular formula is C16H26ClNO2 and molecular weight is 299.83614. Its IUPAC name is called (1R,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol hydrochloride. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties of trans-Tramadol hydrochloride: (1)ACD/LogP: 2.51 ; (2)ACD/LogD (pH 5.5): -0.53; (3)ACD/LogD (pH 7.4): 0.49; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 5.24; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Flash Point: 188.5 °C; (12)Enthalpy of Vaporization: 67.22 kJ/mol; (13)Boiling Point: 388.1 °C at 760 mmHg; (14)Vapour Pressure: 1.02E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O.Cl
(2)Isomeric SMILES: CN(C)C[C@@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O.Cl
(3)InChI: InChI=1S/C16H25NO2.ClH/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1H/t14-,16-;/m0./s1
(4)InChIKey: PPKXEPBICJTCRU-DMLYUBSXSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LD50 | intravenous | 50mg/kg (50mg/kg) | BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Arzneimittel-Forschung. Drug Research. Vol. 28, Pg. 164, 1978. |
dog | LD50 | oral | 450mg/kg (450mg/kg) | BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Arzneimittel-Forschung. Drug Research. Vol. 28, Pg. 164, 1978. |
dog | LDLo | intramuscular | 100mg/kg (100mg/kg) | BEHAVIORAL: ATAXIA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 28, Pg. 164, 1978. |
guinea pig | LD50 | oral | 850mg/kg (850mg/kg) | BEHAVIORAL: ATAXIA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 28, Pg. 164, 1978. |
guinea pig | LD50 | subcutaneous | 245mg/kg (245mg/kg) | BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Arzneimittel-Forschung. Drug Research. Vol. 28, Pg. 164, 1978. |
mouse | LD50 | intramuscular | 258mg/kg (258mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Kiso to Rinsho. Clinical Report. Vol. 6, Pg. 1427, 1972. |
mouse | LD50 | intravenous | 60450ug/kg (60.45mg/kg) | Collection of Czechoslovak Chemical Communications. Vol. 52, Pg. 1340, 1987. | |
mouse | LD50 | oral | 270mg/kg (270mg/kg) | BEHAVIORAL: ANALGESIA | Collection of Czechoslovak Chemical Communications. Vol. 52, Pg. 1340, 1987. |
mouse | LD50 | subcutaneous | 200mg/kg (200mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 28, Pg. 164, 1978. | |
rabbit | LD50 | oral | 500mg/kg (500mg/kg) | BEHAVIORAL: ATAXIA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 28, Pg. 164, 1978. |
rabbit | LDLo | intramuscular | 300mg/kg (300mg/kg) | BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Arzneimittel-Forschung. Drug Research. Vol. 28, Pg. 164, 1978. |
rabbit | LDLo | intravenous | 50mg/kg (50mg/kg) | BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Arzneimittel-Forschung. Drug Research. Vol. 28, Pg. 164, 1978. |
rat | LD50 | intramuscular | 244mg/kg (244mg/kg) | Drugs in Japan Vol. 6, Pg. 513, 1982. | |
rat | LD50 | intravenous | 57600ug/kg (57.6mg/kg) | Drugs in Japan Vol. 6, Pg. 513, 1982. | |
rat | LD50 | oral | 228mg/kg (228mg/kg) | BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Arzneimittel-Forschung. Drug Research. Vol. 28, Pg. 164, 1978. |
rat | LD50 | subcutaneous | 286mg/kg (286mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 28, Pg. 164, 1978. |