ContaminantDB: Ceftezole sodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:33:36 UTC

Update Date

2016-11-09 01:16:04 UTC

Accession Number

CHEM019836

Identification

Common Name

Ceftezole sodium

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CTZ	Kegg
Celoslin	Kegg
Falomesin	Kegg
Sodium N-[(6R,7R)-2-carboxy-8-oxo-3-[(1,3,4-thiadiazol-2-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethanecarboximidic acid	Generator
Sodium N-[(6R,7R)-2-carboxy-8-oxo-3-[(1,3,4-thiadiazol-2-ylsulphanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethanecarboximidate	Generator
Sodium N-[(6R,7R)-2-carboxy-8-oxo-3-[(1,3,4-thiadiazol-2-ylsulphanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethanecarboximidic acid	Generator
Sodium;(6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator
Sodium;(6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulphanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
Sodium;(6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulphanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator
Ceftezol	MeSH
Ceftezole	MeSH
Ceftezol, sodium salt	MeSH
Ceftezole sodium	MeSH
Demethylcefazolin	MeSH

Chemical Formula

C₁₃H₁₁N₈NaO₄S₃

Average Molecular Mass

462.450 g/mol

Monoisotopic Mass

461.996 g/mol

CAS Registry Number

41136-22-5

IUPAC Name

sodium N-[(6R,7R)-2-carboxy-8-oxo-3-[(1,3,4-thiadiazol-2-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethanecarboximidate

Traditional Name

sodium N-[(6R,7R)-2-carboxy-8-oxo-3-[(1,3,4-thiadiazol-2-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanecarboximidate

SMILES

[Na+].[H][C@]12SCC(CSC3=NN=CS3)=C(N1C(=O)[C@@]2([H])N=C([O-])CN1C=NN=N1)C(O)=O

InChI Identifier

InChI=1S/C13H12N8O4S3.Na/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13;/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25);/q;+1/p-1/t8-,11-;/m1./s1

InChI Key

UGUMHWUOXWFPFH-JHQAJZDGSA-M

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
Cephem
Aryl thioether
Alkylarylthioether
Meta-thiazine
Azole
Beta-lactam
Heteroaromatic compound
Tertiary carboxylic acid amide
Tetrazole
Thiadiazole
Azetidine
Carboxamide group
Lactam
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Azacycle
Organic alkali metal salt
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Dialkylthioether
Thioether
Hemithioaminal
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic sodium salt
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic zwitterion
Organic oxide
Carbonyl group
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	0.9 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	-0.82	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.75	ChemAxon
pKa (Strongest Basic)	-0.082	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	162.41 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	126.49 m³·mol⁻¹	ChemAxon
Polarizability	39.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-06te-1439500000-2437b51b3c1cb643c295	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00vj-4952100000-ed649e5f7ec545feab04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fis-9115000000-a2e8c1a24d82ada2e47e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02t9-3903000000-910464a838b5b1a9987c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-8915000000-55a2d7043e0e9afde523	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9501000000-0210ee5aa75d9f2447ff	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

170470

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

Ceftezole sodium (CHEM019836)

Structure for CHEM019836: Ceftezole sodium