ContaminantDB: ephicillin

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:17:59 UTC

Update Date

2016-11-09 01:22:48 UTC

Accession Number

CHEM042831

Identification

Common Name

ephicillin

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Penethamic acid	Generator
Penicillin g 2-(diethylamino)ethyl ester hydroiodide	MeSH
Penethamate hydroiodide, monohydrochloride	MeSH
Benzylpenicillin-diethylaminoethyl ester hydroiodide	MeSH
Mamyzin	MeSH
Penethamathydrojodid	MeSH
Leocillin	MeSH
Penethamate hydroiodide	MeSH
N-[(2S,5R,6R)-2-{[2-(diethylamino)ethoxy]carbonyl}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate	Generator

Chemical Formula

C₂₂H₃₁N₃O₄S

Average Molecular Mass

433.570 g/mol

Monoisotopic Mass

433.204 g/mol

CAS Registry Number

3689-73-4

IUPAC Name

N-[(2S,5R,6R)-2-{[2-(diethylamino)ethoxy]carbonyl}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidic acid

Traditional Name

N-[(2S,5R,6R)-2-{[2-(diethylamino)ethoxy]carbonyl}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidic acid

SMILES

[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@@]2([H])N=C(O)CC1=CC=CC=C1)C(=O)OCCN(CC)CC

InChI Identifier

InChI=1S/C22H31N3O4S/c1-5-24(6-2)12-13-29-21(28)18-22(3,4)30-20-17(19(27)25(18)20)23-16(26)14-15-10-8-7-9-11-15/h7-11,17-18,20H,5-6,12-14H2,1-4H3,(H,23,26)/t17-,18+,20-/m1/s1

InChI Key

AFKRZUUZFWTBCC-WSTZPKSXSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1].

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Penicillins

Alternative Parents

Substituents

Penicillin
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Phenylacetamide
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Thiazolidine
Amino acid or derivatives
Azetidine
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Dialkylthioether
Thioether
Hemithioaminal
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Organopnictogen compound
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	0.057 g/L	ALOGPS
logP	2.89	ALOGPS
logP	0.075	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	5.18	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	117.33 m³·mol⁻¹	ChemAxon
Polarizability	48.03 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-5963300000-15dff2ccc1c8baaf012b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-8941000000-5fef73ac6592cb113c26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-47da094e39743b5cf898	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0901000000-6717341ecc8c10ba5c9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1920000000-458243b3ecbacd69194d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0096-9310000000-7609bdc4e9eb8a86a2ea	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

71797

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

ephicillin (CHEM042831)

Structure for CHEM042831: ephicillin