ContaminantDB: Methicillin sodium hydrate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:21:51 UTC

Update Date

2016-11-09 01:15:50 UTC

Accession Number

CHEM018586

Identification

Common Name

Methicillin sodium hydrate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate	ChEBI
Sodium 6beta-(2,6-dimethoxybenzamido)penicillanate hydrate	ChEBI
Sodium methicillin monohydrate	ChEBI
Meticillin sodium	Kegg
Staphcillin	Kegg
Sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid hydric acid	Generator
Sodium 6b-(2,6-dimethoxybenzamido)penicillanate hydrate	Generator
Sodium 6b-(2,6-dimethoxybenzamido)penicillanic acid hydric acid	Generator
Sodium 6beta-(2,6-dimethoxybenzamido)penicillanic acid hydric acid	Generator
Sodium 6β-(2,6-dimethoxybenzamido)penicillanate hydrate	Generator
Sodium 6β-(2,6-dimethoxybenzamido)penicillanic acid hydric acid	Generator
Sodium methicillin monohydric acid	Generator
Methicillin sodium monohydric acid	Generator
Sodium;(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydric acid	Generator
CSL Brand OF methicillin sodium	MeSH
Methicillin sodium	MeSH
Meticillin	MeSH
Methicillin monohydrate, monosodium salt	MeSH
Methicillin	MeSH
Metin	MeSH
Penicillin, dimethoxyphenyl	MeSH
Dimethoxyphenyl penicillin	MeSH
Methicillin hydrate, monosodium salt	MeSH

Chemical Formula

C₁₇H₂₁N₂NaO₇S

Average Molecular Mass

420.410 g/mol

Monoisotopic Mass

420.097 g/mol

CAS Registry Number

7246-14-2

IUPAC Name

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

SMILES

O.[Na+].[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@@]2([H])N=C([O-])C1=C(OC)C=CC=C1OC)C(O)=O

InChI Identifier

InChI=1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-1/t11-,12+,15-;;/m1../s1

InChI Key

NRZPASQBOYNGHR-HWROMZCQSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Penicillin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Dimethoxybenzene
M-dimethoxybenzene
Benzamide
Benzoic acid or derivatives
Phenol ether
Penam
Phenoxy compound
Benzoyl
Anisole
Methoxybenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Thiazolidine
Beta-lactam
Tertiary carboxylic acid amide
Azetidine
Carboxamide group
Carboxylic acid salt
Lactam
Secondary carboxylic acid amide
Thioether
Hemithioaminal
Dialkylthioether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Ether
Carboxylic acid
Organic alkali metal salt
Organic salt
Organic oxygen compound
Carbonyl group
Organic sodium salt
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organic zwitterion
Organic nitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydrate (CHEBI:34836 )

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	0.19 g/L	ALOGPS
logP	2.16	ALOGPS
logP	1.6	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	-0.076	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.49 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.47 m³·mol⁻¹	ChemAxon
Polarizability	36.59 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	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

DBSALT001467

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

34836

PubChem Compound ID

441237

Kegg Compound ID

C13973

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Methicillin sodium hydrate (CHEM018586)

Structure for CHEM018586: Methicillin sodium hydrate