ContaminantDB: Moxalactam disodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:14:41 UTC

Update Date

2026-04-05 22:11:40 UTC

Accession Number

CHEM018425

Identification

Common Name

Moxalactam disodium

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
Latamoxef sodium	Kegg
LMOX	Kegg
Moxam	Kegg
Shiomarin	Kegg
Disodium 2-carboxy-N-[(6R,7R)-2-carboxy-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-oxidophenyl)ethanecarboximidic acid	Generator
Disodium 2-carboxy-N-[(6R,7R)-2-carboxy-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulphanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-oxidophenyl)ethanecarboximidate	Generator
Disodium 2-carboxy-N-[(6R,7R)-2-carboxy-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulphanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-oxidophenyl)ethanecarboximidic acid	Generator
1 Oxacephalosporin	MeSH
1-Oxacephalosporin	MeSH
Disodium latamoxef	MeSH
Disodium moxalactam	MeSH
Disodium, moxalactam	MeSH
Festamoxin	MeSH
Lamoxactam	MeSH
Latamoxef	MeSH
Latamoxef, disodium	MeSH
Moxalactam	MeSH
Moxalactam, disodium	MeSH

Chemical Formula

C₂₀H₁₈N₆Na₂O₉S

Average Molecular Mass

564.440 g/mol

Monoisotopic Mass

564.065 g/mol

CAS Registry Number

64953-12-4

IUPAC Name

disodium 2-carboxy-N-[(6R,7R)-2-carboxy-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-oxidophenyl)ethanecarboximidate

Traditional Name

disodium 2-carboxy-N-[(6R,7R)-2-carboxy-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-oxidophenyl)ethanecarboximidate

SMILES

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

InChI Identifier

InChI=1S/C20H20N6O9S.2Na/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9;;/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32);;/q;2*+1/p-2/t12?,18-,20+;;/m1../s1

InChI Key

GRIXGZQULWMCLU-HUTAOCTPSA-L

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
Phenylacetamide
Oxacephem
Aryl thioether
1-hydroxy-2-unsubstituted benzenoid
Alkylarylthioether
Phenol
1,3-dicarbonyl compound
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Tetrazole
Tertiary carboxylic acid amide
Azole
Beta-lactam
Heteroaromatic compound
Azetidine
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid salt
Lactam
Oxacycle
Carboxylic acid
Azacycle
Organic alkali metal salt
Organoheterocyclic compound
Sulfenyl compound
Thioether
Organonitrogen compound
Organic sodium salt
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Organic salt
Organic zwitterion
Carbonyl group
Hydrocarbon derivative
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	0.86 g/L	ALOGPS
logP	0.74	ALOGPS
logP	0.99	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	215.45 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	155.33 m³·mol⁻¹	ChemAxon
Polarizability	46.74 Å³	ChemAxon
Number of Rings	4	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	splash10-0fvi-0020390000-f13e4831230cf1e0a0b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fb9-0790000000-61e07a889d7261e73ac2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ik9-0930000000-2470f68d19ca46612b46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-2d00e9a4b4107aaaea31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000090000-2d00e9a4b4107aaaea31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0000090000-2d00e9a4b4107aaaea31	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

DBSALT001335

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

441242

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

Moxalactam disodium (CHEM018425)

Structure for CHEM018425: Moxalactam disodium