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Penicillin G

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Penicillin G

EINECS 204-038-0
CAS No. 61-33-6 Density 1.42 g/cm3
Solubility 100 mg/mL in water Melting Point
Formula C16H18N2O4S Boiling Point 663.3 °C at 760 mmHg
Molecular Weight 334.39 Flash Point 355 °C
Transport Information Appearance
Safety 36/37 Risk Codes 42/43
Molecular Structure Molecular Structure of 61-33-6 (4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-) Hazard Symbols HarmfulXn
Synonyms

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- [2S-(2a,5a,6b)]-;Penicillin G (6CI);(5R,6R)-Benzylpenicillin;Benzyl-6-aminopenicillinic acid;Benzylpenicillin;Benzylpenicillin G;Benzylpenicillinic acid;Cilloral;Cilopen;Crysticillin300 AS;Free benzylpenicillin;Free penicillin G;Gelacillin;NSC 193396;Pharmacillin;Phenylacetamidopenicillanic acid;Phenylacetyl-6-aminopenicillanic acid;Specilline G;Ursopen;

 

Penicillin G Consensus Reports

EPA Genetic Toxicology Program.

Penicillin G Specification

The 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-, with the CAS registry number 61-33-6, is also known as Benzyl-6-aminopenicillinic acid. Its EINECS number is 200-506-3. This chemical's molecular formula is C16H18N2O4S and molecular weight is 334.42. What's more, its systematic name is (5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid. Its classification codes are: (1)Anti-Bacterial Agents; (2)Anti-Infective Agents; (3)Drug / Therapeutic Agent; (4)Human Data; (5)Mutation data; (6)Natural Product; (7)Tumor data. It is a penicillin derivative commonly used in the form of its sodium or potassium salts in the treatment of a variety of infections. It is effective against most gram-positive bacteria and against gram-negative cocci. 

Physical properties of 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)- are: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.31; (4)ACD/LogD (pH 7.4): -2.06; (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: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 92.22 Å2; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 86.34 cm3; (15)Molar Volume: 235.1 cm3; (16)Polarizability: 34.22×10-24cm3; (17)Surface Tension: 67.8 dyne/cm; (18)Density: 1.42 g/cm3; (19)Flash Point: 355 °C; (20)Enthalpy of Vaporization: 102.51 kJ/mol; (21)Boiling Point: 663.3 °C at 760 mmHg; (22)Vapour Pressure: 1.69E-18 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It may cause sensitisation by inhalation and skin contact. When using it, you should wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C2N3C(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]3SC2(C)C
(2)Std. InChI: InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12?,14-/m1/s1
(3)Std. InChIKey: JGSARLDLIJGVTE-YXHCSQSYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
child TDLo parenteral 15000units/kg (15000units/kg) SENSE ORGANS AND SPECIAL SENSES: CHANGES IN COCHLEAR STRUCTURE OR FUNCTION: EAR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Lancet. Vol. 1, Pg. 394, 1986.
dog LD50 intracrebral 1118ug/kg (1.118mg/kg) BRAIN AND COVERINGS: OTHER DEGENERATIVE CHANGES Journal of Laboratory and Clinical Medicine. Vol. 34, Pg. 126, 1949.
dog LD50 unreported 4940ug/kg (4.94mg/kg) BRAIN AND COVERINGS: OTHER DEGENERATIVE CHANGES Journal of Laboratory and Clinical Medicine. Vol. 34, Pg. 126, 1949.
guinea pig LD50 unreported 38mg/kg (38mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 42(9), Pg. 10, 1977.
hamster LD50 oral 24mg/kg (24mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

BEHAVIORAL: FOOD INTAKE (ANIMAL)
Toxicology and Applied Pharmacology. Vol. 14, Pg. 510, 1969.
hamster LD50 subcutaneous 96mg/kg (96mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: FOOD INTAKE (ANIMAL)

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
Toxicology and Applied Pharmacology. Vol. 14, Pg. 510, 1969.
mouse LD50 intracrebral 5700ug/kg (5.7mg/kg) BRAIN AND COVERINGS: OTHER DEGENERATIVE CHANGES Journal of Laboratory and Clinical Medicine. Vol. 34, Pg. 126, 1949.
mouse LD50 intraperitoneal 3500mg/kg (3500mg/kg)   Antimicrobial Agents and Chemotherapy Vol. -, Pg. 619, 1967.
mouse LD50 intravenous 329mg/kg (329mg/kg)   Biochemical Pharmacology. Vol. 16, Pg. 1365, 1967.
mouse LD50 oral > 5gm/kg (5000mg/kg)   Antimicrobial Agents and Chemotherapy Vol. -, Pg. 619, 1967.
mouse LD50 unreported 7800mg/kg (7800mg/kg)   Antibiotiki. Vol. 23, Pg. 317, 1978.
rabbit LD50 intracrebral 653ug/kg (0.653mg/kg) BRAIN AND COVERINGS: OTHER DEGENERATIVE CHANGES Journal of Laboratory and Clinical Medicine. Vol. 34, Pg. 126, 1949.
rat LD50 oral 8gm/kg (8000mg/kg)   Antibiotics and Chemotherapy Vol. 12, Pg. 249, 1962.
rat LD50 unreported 9gm/kg (9000mg/kg)   Antibiotiki. Vol. 23, Pg. 317, 1978.

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