ContaminantDB: Cefotaxime sodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:03:39 UTC

Update Date

2016-11-09 01:15:59 UTC

Accession Number

CHEM019375

Identification

Common Name

Cefotaxime 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
Sodium (2E)-N-[(6R,7R)-3-[(acetyloxy)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethanecarboximidic acid	Generator
Aventis brand OF cefotaxime sodium	MeSH
Benaxima	MeSH
Biosint	MeSH
Cefotaxim	MeSH
Cefradil	MeSH
Aventis pharma brand OF cefotaxime sodium	MeSH
Cefotaxime sodium	MeSH
Claforan	MeSH
Fotexina	MeSH
Liomont brand OF cefotaxime sodium	MeSH
Merck brand OF cefotaxime sodium	MeSH
Kendrick	MeSH
Klaforan	MeSH
Cephotaxim	MeSH
Fustery brand OF cefotaxime sodium	MeSH
Pisa brand OF cefotaxime sodium	MeSH
Hoechst brand OF cefotaxime sodium	MeSH
Sodium, cefotaxime	MeSH
Taporin	MeSH
Cefotaxime	MeSH
Galen brand OF cefotaxime sodium	MeSH
Primafen	MeSH
Viken brand OF cefotaxime sodium	MeSH

Chemical Formula

C₁₆H₁₆N₅NaO₇S₂

Average Molecular Mass

477.440 g/mol

Monoisotopic Mass

477.039 g/mol

CAS Registry Number

64485-93-4

IUPAC Name

sodium (2E)-N-[(6R,7R)-3-[(acetyloxy)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethanecarboximidate

Traditional Name

sodium (2E)-N-[(6R,7R)-3-[(acetyloxy)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-imino-3H-1,3-thiazol-4-yl)-2-(methoxyimino)ethanecarboximidate

SMILES

[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@@]2([H])N=C([O-])C(=N\OC)\C1=CSC(=N)N1)C(O)=O

InChI Identifier

InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9+;/t10-,14-;/m1./s1

InChI Key

AZZMGZXNTDTSME-AAUIGXPGSA-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
Meta-thiazine
Dicarboxylic acid or derivatives
Azole
Beta-lactam
Heteroaromatic compound
Tertiary carboxylic acid amide
Thiazole
Azetidine
Carboxamide group
Carboxylic acid ester
Isothiourea
Lactam
Organoheterocyclic compound
Hemithioaminal
Thioether
Dialkylthioether
Organic alkali metal salt
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic zwitterion
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic sodium salt
Organic salt
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	0.15 g/L	ALOGPS
logP	0.85	ALOGPS
logP	0.11	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	0.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	176.8 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	128.97 m³·mol⁻¹	ChemAxon
Polarizability	42.85 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	splash10-02wi-0472900000-fcc0d691ab23537389d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1791000000-3cd3fed69a7fc9781d81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bu0-5952000000-8365392749de3533bdf8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-cbd735b10a6907674265	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-2392200000-62ac35683c23f69a16b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9120000000-7ca76d116bd49bfe72fe	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

Not Available

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

Cefotaxime sodium (CHEM019375)

Structure for CHEM019375: Cefotaxime sodium