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CAS No.: | 28002-18-8 |
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Name: | Sulbenicillin sodium |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C16H16N2Na2O7S2 |
Molecular Weight: | 458.424 |
Synonyms: | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-6-[(phenylsulfoacetyl)amino]-, disodium salt, (2S,5R,6R)-(9CI);4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-6-[(phenylsulfoacetyl)amino]-, disodium salt, [2S-(2a,5a,6b)]-;Disodium sulbenicillin;Disodium sulfobenzylpenicillin;Sodium sulbenicillin;Sulbenicillin disodium;a-Sulfobenzylpenicillindisodium salt;a-Sulfobenzylpenicillinsodium salt;4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-(2-phenyl-2-sulfoacetamido)-, disodium salt (8CI); |
EINECS: | 248-769-3 |
PSA: | 180.42000 |
LogP: | -0.02050 |
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The Sulbenicillin sodium, with the CAS registry number 28002-18-8, is also known as 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-sulfoacetyl]amino]-, sodium salt, (2S,5R,6R)- (1:2). It belongs to the classification codes of Drug / Therapeutic Agent; Reproductive Effect. Its EINECS registry number is 248-769-3. This chemical's molecular formula is C16H16N2Na2O7S2 and molecular weight is 458.42. What's more, both its IUPAC name and systematic name are the same which is called Disodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-phenyl-2-sulfonatoacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
Computed Properties about Sulbenicillin sodium are: (1)H-Bond Donor: 1; (2)H-Bond Acceptor: 8; (3)Rotatable Bond Count: 3; (4)Tautomer Count: 4; (5)Exact Mass: 458.019431; (6)MonoIsotopic Mass: 458.019431; (7)Topological Polar Surface Area: 180; (8)Heavy Atom Count: 29; (9)Formal Charge: 0; (10)Complexity: 736; (11)Isotope Atom Count: 0; (12)Defined Atom Stereocenter Count : 4; (13)Undefined Atom Stereocenter Count: 0; (14)Defined Bond Stereocenter Count: 0; (15)Undefined Bond Stereocenter Count: 0; (16)Covalently-Bonded Unit Count: 3.
You can still convert the following datas into molecular structure:
(1) SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)S(=O)(=O)[O-])C(=O)[O-])C.[Na+].[Na+]
(2) InChI: InChI=1S/C16H18N2O7S2.2Na/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25);;/q;2*+1/p-2/t9-,10-,11+,14-;;/m1../s1
(3) InChIKey: FWRNIJIOFYDBES-ZQDFAFASSA-L
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
monkey | LD50 | intravenous | 15gm/kg (15000mg/kg) | BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 34, Pg. 405, 1975. |
mouse | LD50 | intramuscular | 10500mg/kg (10500mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA CARDIAC: PULSE RATE BEHAVIORAL: ATAXIA | Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 30, Pg. 262, 1971. |
mouse | LD50 | intraperitoneal | 9600mg/kg (9600mg/kg) | BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA CARDIAC: PULSE RATE | Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 30, Pg. 262, 1971. |
mouse | LD50 | intravenous | 7900mg/kg (7900mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA CARDIAC: PULSE RATE BEHAVIORAL: ATAXIA | Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 30, Pg. 262, 1971. |
mouse | LD50 | oral | > 15gm/kg (15000mg/kg) | Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 30, Pg. 322, 1971. | |
mouse | LD50 | subcutaneous | 11500mg/kg (11500mg/kg) | BEHAVIORAL: ATAXIA CARDIAC: PULSE RATE LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 30, Pg. 262, 1971. |
rat | LD50 | intramuscular | 8300mg/kg (8300mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA CARDIAC: PULSE RATE BEHAVIORAL: ATAXIA | Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 30, Pg. 262, 1971. |
rat | LD50 | intraperitoneal | 7200mg/kg (7200mg/kg) | BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA CARDIAC: PULSE RATE | Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 30, Pg. 262, 1971. |
rat | LD50 | intravenous | 6gm/kg (6000mg/kg) | BEHAVIORAL: ATAXIA CARDIAC: PULSE RATE LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 30, Pg. 262, 1971. |
rat | LD50 | oral | > 15gm/kg (15000mg/kg) | Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 30, Pg. 322, 1971. | |
rat | LD50 | subcutaneous | 11gm/kg (11000mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA CARDIAC: PULSE RATE BEHAVIORAL: ATAXIA | Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 30, Pg. 262, 1971. |