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| CAS No.: | 9034-40-6 |
|---|---|
| Name: | LHRH |
| Molecular Structure: | |
|
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| Formula: | C55H75N17O13 |
| Molecular Weight: | 1182.33 |
| Synonyms: | LEUTINIZING HORMONE RELEASING HORMONE;LHRH (LAMPREY III);LH-RH ACETATE;LHRH;LHRH, HUMAN;LH-RH (HUMAN) PORCINE, RAT;LH-RH LUTEINIZING HORMONE-RELEASING HORMONE;LHRH (SEA BREAM) |
| EINECS: | 232-895-0 |
| Density: | 1.54 g/cm3 |
| Boiling Point: | 834.95°C (rough estimate) |
| Hazard Symbols: | T |
| Risk Codes: | 60 |
| Safety: | 53-45 |
| PSA: | 474.63000 |
| LogP: | 1.10740 |
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Consensus Reports
Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.
Specification
The Gonadorelin, with the CAS registry number 9034-40-6, is also known as Dirigestran. Its EINECS registry number is 232-895-0. This chemical's molecular formula is C55H75N17O13 and molecular weight is 1182.29. Its IUPAC name is called N-[1-[[1-[[1-[[1-[[2-[[1-[[1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-
oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide. This chemical's classification codes are Drug / Therapeutic Agent; Hormone; Human Data; Mutation data; Reproductive Effect; TSCA Flag XU [Exempt from reporting under the Inventory Update Rule]. The product should be sealed and stored in dry place at temperature of -15°C.
Physical properties of Gonadorelin: (1)ACD/LogP: -2.03; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -5.07; (4)ACD/LogD (pH 7.4): -4.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 30; (10)#H bond donors: 19; (11)#Freely Rotating Bonds: 33; (12)Index of Refraction: 1.713; (13)Molar Refractivity: 300.85 cm3; (14)Molar Volume: 767 cm3; (15)Surface Tension: 70.1 dyne/cm; (16)Density: 1.54 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)CNC(=O)[C@H]6N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)Cc2cncn2)Cc4c3ccccc3nc4)CO)Cc5ccc(O)cc5)CC(C)C)CCC/N=C(\N)N)CCC6
(2)InChI: InChI=1/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
(3)InChIKey: XLXSAKCOAKORKW-AQJXLSMYBN
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| man | TDLo | parenteral | 1429ng/kg (0.001429mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: HEADACHE GASTROINTESTINAL: NAUSEA OR VOMITING | Clinical Endocrinology Vol. 38, Pg. 109, 1993. |
| mouse | LD50 | intravenous | 416mg/kg (416mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 605, 1974. |
| mouse | LD50 | oral | > 4gm/kg (4000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH | Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 605, 1974. |
| mouse | LD50 | subcutaneous | > 3gm/kg (3000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 605, 1974. |
| rat | LD50 | intravenous | 203mg/kg (203mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 605, 1974. |
| rat | LD50 | oral | > 3gm/kg (3000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 605, 1974. |
| rat | LD50 | subcutaneous | > 2gm/kg (2000mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 605, 1974. |