ContaminantDB: Cefsulodin sodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:14:10 UTC

Update Date

2016-11-09 01:15:48 UTC

Accession Number

CHEM018418

Identification

Common Name

Cefsulodin sodium

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CGP 7174 e	MeSH
Cefsulodin	MeSH
Cefsulodin monosodium salt	MeSH
SCE 129	MeSH
Monosodium salt, cefsulodin	MeSH
SCE-129	MeSH
Sodium, cefsulodin	MeSH
CGP-7174-e	MeSH
Monaspor	MeSH
Abbott 46811	MeSH
Pyocefal	MeSH
Salt, cefsulodin monosodium	MeSH
Cefsulodin sodium	MeSH
Takeda brand OF cefsulodin sodium	MeSH

Chemical Formula

C₂₂H₁₉N₄NaO₈S₂

Average Molecular Mass

554.520 g/mol

Monoisotopic Mass

554.054 g/mol

CAS Registry Number

52152-93-9

IUPAC Name

sodium 1-{[(6S,7R)-2-carboxy-7-{[(2S)-1-hydroxy-2-phenyl-2-sulfonatoethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium-4-carboximidate

Traditional Name

sodium 1-{[(6S,7R)-2-carboxy-7-{[(2S)-1-hydroxy-2-phenyl-2-sulfonatoethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium-4-carboximidate

SMILES

[Na+].[H][C@@](C(O)=N[C@]1([H])C(=O)N2C(C(O)=O)=C(C[N+]3=CC=C(C=C3)C([O-])=N)CS[C@@]12[H])(C1=CC=CC=C1)S([O-])(=O)=O

InChI Identifier

InChI=1S/C22H20N4O8S2.Na/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);/q;+1/p-1/t15-,17+,21+;/m1./s1

InChI Key

REACMANCWHKJSM-DEEQTVBNSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporins

Alternative Parents

Substituents

Cephalosporin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Phenylacetamide
Pyridine carboxylic acid or derivatives
Meta-thiazine
Monocyclic benzene moiety
Pyridine
Pyridinium
Benzenoid
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Alkanesulfonic acid
Organosulfonic acid
Sulfonyl
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid salt
Primary carboxylic acid amide
Azetidine
Secondary carboxylic acid amide
Thioether
Hemithioaminal
Dialkylthioether
Carboxylic acid derivative
Organic alkali metal salt
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Organic salt
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Organic zwitterion
Hydrocarbon derivative
Organic sodium 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	0.0044 g/L	ALOGPS
logP	-0.81	ALOGPS
logP	-7.7	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	5.39	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	198.19 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	149.49 m³·mol⁻¹	ChemAxon
Polarizability	50.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	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	splash10-016r-0172290000-5da144e76f1c545f4ac5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07vi-2296000000-4610b4a9e211902dcac1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-6942000000-3da94bbc1b933a97ec58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-d3574a6b837f58350df7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1930000000-71a6b1f84e9cbff49b7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fk9-7921000000-d465070f0b5970ef2f07	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

6604087

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

Cefsulodin sodium (CHEM018418)

Structure for CHEM018418: Cefsulodin sodium