ContaminantDB: Cefoperazone sodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:23:27 UTC

Update Date

2016-11-09 01:15:50 UTC

Accession Number

CHEM018611

Identification

Common Name

Cefoperazone 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
CPZ	Kegg
Cefobid	Kegg
Sodium 4-[(R)-{[(6R,7R)-2-carboxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-C-hydroxycarbonimidoyl}({[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino})methyl]benzen-1-olic acid	Generator
Sodium 4-[(R)-{[(6R,7R)-2-carboxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-C-hydroxycarbonimidoyl}({[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino})methyl]benzen-1-olate	Generator
Sodium 4-[(R)-{[(6R,7R)-2-carboxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-C-hydroxycarbonimidoyl}({[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino})methyl]benzen-1-olic acid	Generator
Sodium;(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator
Sodium;(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulphanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
Sodium;(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulphanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator
Cefoperazon	MeSH
Céfobis	MeSH
Sodium, cefoperazone	MeSH
Pfizer brand OF cefoperazone sodium	MeSH
Cefoperazone sodium salt	MeSH
Sodium salt, cefoperazone	MeSH
Cefoperazone sodium	MeSH
Farmasierra brand OF cefoperazone sodium	MeSH
Salt, cefoperazone sodium	MeSH
Cefoperazone	MeSH

Chemical Formula

C₂₅H₂₆N₉NaO₈S₂

Average Molecular Mass

667.650 g/mol

Monoisotopic Mass

667.124 g/mol

CAS Registry Number

62893-20-3

IUPAC Name

sodium 4-[(R)-{[(6R,7R)-2-carboxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-C-hydroxycarbonimidoyl}({[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino})methyl]benzen-1-olate

Traditional Name

sodium 4-[(R)-{[(6R,7R)-2-carboxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-C-hydroxycarbonimidoyl}({[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino})methyl]benzenolate

SMILES

[Na+].[H][C@](N=C(O)N1CCN(CC)C(=O)C1=O)(C(O)=N[C@]1([H])C(=O)N2C(C(O)=O)=C(CSC3=NN=NN3C)CS[C@]12[H])C1=CC=C([O-])C=C1

InChI Identifier

InChI=1S/C25H27N9O8S2.Na/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);/q;+1/p-1/t15-,16-,22-;/m1./s1

InChI Key

NCFTXMQPRQZFMZ-WERGMSTESA-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
Dioxopiperazine
N-acyl urea
Phenoxide
Ureide
N-alkylpiperazine
Alkylarylthioether
Meta-thiazine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Benzenoid
Beta-lactam
Azole
Tertiary carboxylic acid amide
Heteroaromatic compound
Tetrazole
Carboxamide group
Azetidine
Isourea
Lactam
Organoheterocyclic compound
Organic alkali metal salt
Dialkylthioether
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Sulfenyl compound
Carboximidamide
Hemithioaminal
Thioether
Organic zwitterion
Organic sodium salt
Carbonyl group
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic salt
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic molecular entity (CHEBI:3494 )

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	0.38 g/L	ALOGPS
logP	0.97	ALOGPS
logP	0.74	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.37	ChemAxon
pKa (Strongest Basic)	-0.63	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	230.07 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	180.65 m³·mol⁻¹	ChemAxon
Polarizability	61.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	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	splash10-01dv-1689048000-8e1af2a806ae6ddf7bcc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066u-2932000000-e2d87e0ee71871875f2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00rf-2950000000-9475e0206a9ff796ddc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0239010000-a1beff19da7244ef0ea1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-9612010000-be730751a12c82faa63d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9101000000-97ad46cdfac50a2c7fcb	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

DBSALT001470

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

44186

Kegg Compound ID

C08112

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Cefoperazone sodium (CHEM018611)

Structure for CHEM018611: Cefoperazone sodium