ContaminantDB: Dicloxacillin sodium salt monohydrate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:55:27 UTC

Update Date

2016-11-09 01:16:09 UTC

Accession Number

CHEM020215

Identification

Common Name

Dicloxacillin sodium salt monohydrate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dicloxacillin sodium	ChEBI
Dicloxacillin sodium hydrate	ChEBI
Dicloxacillin sodium salt hydrate	ChEBI
Sodium (2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate	ChEBI
Dycill	Kegg
Dicloxacillin sodium hydric acid	Generator
Dicloxacillin sodium salt hydric acid	Generator
Sodium (2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid hydric acid	Generator
Dicloxacillin sodium monohydric acid	Generator
Sodium;(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydric acid	Generator
Bristol-myers squibb brand OF dicloxacillin sodium	MeSH
Dicloxaciclin	MeSH
Dicloxacillin, monosodium salt, mono-hydrate	MeSH
Dicloxsig	MeSH
Pathocil	MeSH
Posipen	MeSH
Sanfer brand OF dicloxacillin sodium	MeSH
Cilpen	MeSH
Ditterolina	MeSH
Bristol myers squibb brand OF dicloxacillin sodium	MeSH
Distaph	MeSH
SmithKline beecham brand OF dicloxacillin sodium	MeSH
Dichloroxacillin	MeSH
Sodium, dicloxacillin	MeSH
Dicloxacillin	MeSH
Dicloxacillin, monosodium salt, anhydrous	MeSH
Dicloxacycline	MeSH
Wyeth brand OF dicloxacillin sodium	MeSH
Geneva brand OF dicloxacillin sodium	MeSH
InfectoStaph	MeSH
Sigma brand OF dicloxacillin sodium	MeSH
Infectopharm brand OF dicloxacillin sodium	MeSH
Alphapharm brand OF dicloxacillin sodium	MeSH
Antibioticos brand OF dicloxacillin sodium	MeSH
Diclocil	MeSH
Dynapen	MeSH
Fustery brand OF dicloxacillin sodium	MeSH

Chemical Formula

C₁₉H₁₈Cl₂N₃NaO₆S

Average Molecular Mass

510.320 g/mol

Monoisotopic Mass

509.019 g/mol

CAS Registry Number

13412-64-1

IUPAC Name

sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboximidate hydrate

Traditional Name

sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboximidate hydrate

SMILES

O.[Na+].[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@@]2([H])N=C([O-])C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O

InChI Identifier

InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1

InChI Key

SIGZQNJITOWQEF-VICXVTCVSA-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
Penam
1,3-dichlorobenzene
Halobenzene
Chlorobenzene
Benzenoid
Aryl halide
Aryl chloride
Monocyclic benzene moiety
Beta-lactam
Heteroaromatic compound
Thiazolidine
Isoxazole
Tertiary carboxylic acid amide
Azole
Carboxamide group
Azetidine
Lactam
Organic metal halide
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Carboxylic acid
Azacycle
Organic alkali metal salt
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Thioether
Hemithioaminal
Organic sodium salt
Carbonyl group
Organic salt
Organic nitrogen compound
Organic oxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic zwitterion
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydrate (CHEBI:52019 )

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	0.045 g/L	ALOGPS
logP	4.06	ALOGPS
logP	3.73	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	119.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	122.51 m³·mol⁻¹	ChemAxon
Polarizability	42.52 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	No	ChemAxon

Spectra

Not Available

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

52019

PubChem Compound ID

25962

Kegg Compound ID

C13756

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dicloxacillin sodium salt monohydrate (CHEM020215)

Structure for CHEM020215: Dicloxacillin sodium salt monohydrate