ContaminantDB: Penicillin G potassium

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:05:09 UTC

Update Date

2016-11-09 01:14:00 UTC

Accession Number

CHEM009449

Identification

Common Name

Penicillin G potassium

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Coliriocilina	MeSH
Sodium benzylpenicillin	MeSH
Sodipen	MeSH
Crystapen	MeSH
Van-pen-g	MeSH
Peniroger	MeSH
Penicillin grünenthal	MeSH
Penicillin g sodium	MeSH
Benpen	MeSH
Penicillin g	MeSH
Penicillin g potassium	MeSH
Penilevel	MeSH
Pekamin	MeSH
Pfizerpen	MeSH
Benzylpenicillin potassium	MeSH
Parcillin	MeSH
Penicillin g jenapharm	MeSH
Unicilina	MeSH
Or-pen	MeSH
Penibiot	MeSH
Penicilina g llorente	MeSH
Pengesod	MeSH
Sodium penicillin	MeSH
Sodiopen	MeSH
Ursopen	MeSH
Benzylpenicillin	MeSH
Antibioticos brand OF penicillin g sodium	MeSH
Bioniche brand OF penicillin g sodium	MeSH
Britannia brand OF penicillin g sodium	MeSH
CEPA brand OF penicillin g sodium	MeSH
CSL Brand OF penicillin g sodium	MeSH
Clonmel brand OF penicillin g sodium	MeSH
Ern brand OF penicillin g sodium	MeSH
Grünenthal brand OF penicillin g potassium	MeSH
Jenapharm brand OF penicillin g sodium	MeSH
Lakeside brand OF penicillin g sodium	MeSH
Llorente brand OF penicillin g sodium	MeSH
Medical brand OF penicillin g potassium	MeSH
Medical brand OF penicillin g sodium	MeSH
Normon brand OF penicillin g sodium	MeSH
Ortega brand OF penicillin g potassium	MeSH
Parmed brand OF penicillin g potassium	MeSH
Pfizer brand OF penicillin g potassium	MeSH
UCB brand OF penicillin g sodium	MeSH
Vangard brand OF penicillin g potassium	MeSH

Chemical Formula

C₁₆H₁₈KN₂O₄S

Average Molecular Mass

373.490 g/mol

Monoisotopic Mass

373.062 g/mol

CAS Registry Number

113-98-4

IUPAC Name

potassium 6-[(1-hydroxy-2-phenylethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Traditional Name

potassium 6-[(1-hydroxy-2-phenylethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES

[K+].CC1(C)SC2C(N=C(O)CC3=CC=CC=C3)C(=O)N2C1C(O)=O

InChI Identifier

InChI=1S/C16H18N2O4S.K/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);/q;+1

InChI Key

IYNDLOXRXUOGIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Penam
Benzenoid
Monocyclic benzene moiety
Thiazolidine
Tertiary carboxylic acid amide
Beta-lactam
Lactam
Carboxamide group
Azetidine
Azacycle
Organic alkali metal salt
Organoheterocyclic compound
Dialkylthioether
Hemithioaminal
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic potassium salt
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	1.58	ALOGPS
logP	1.9	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	0.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	85.05 m³·mol⁻¹	ChemAxon
Polarizability	34.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0929-3934000000-6d88c1ea30fab22be7b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0903-5920000000-237560d501b339d9cdca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9400000000-3642464219924918a572	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

44134885

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Penicillin G potassium (CHEM009449)

Structure for CHEM009449: Penicillin G potassium