ContaminantDB: Cefotiam hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:11:57 UTC

Update Date

2016-11-09 01:15:47 UTC

Accession Number

CHEM018380

Identification

Common Name

Cefotiam hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
SCE 963	MeSH
CGP-14221-e	MeSH
Abbott48999	MeSH
Abbott 48999	MeSH
Halospor	MeSH
Ceradolan	MeSH
CGP 14221 e	MeSH
SCE-963	MeSH
Hydrochloride, cefotiam	MeSH
Cefotiam	MeSH
Abbott-48999	MeSH
Cefotiam hydrochloride	MeSH
Haloapor	MeSH
CERADON	ChEMBL
CGP-14221/E	ChEMBL
Pansporin	ChEMBL
ABBOTT-48999cefotiam hexetil hydrochloride	ChEMBL

Chemical Formula

C₁₈H₂₄ClN₉O₄S₃

Average Molecular Mass

562.089 g/mol

Monoisotopic Mass

561.080 g/mol

CAS Registry Number

66309-69-1

IUPAC Name

(6R,7R)-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-7-{[1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride

Traditional Name

aspil hydrochloride

SMILES

Cl.[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@@]2([H])N=C(O)CC1=CSC(=N)N1)C(O)=O

InChI Identifier

InChI=1S/C18H23N9O4S3.ClH/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10;/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);1H/t12-,15-;/m1./s1

InChI Key

SVSFIELZISOJDT-XRZFDKQNSA-N

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
Aryl thioether
Alkylarylthioether
Meta-thiazine
Thiazole
Tetrazole
Tertiary carboxylic acid amide
Azole
Beta-lactam
Heteroaromatic compound
Tertiary aliphatic amine
Lactam
Isothiourea
Tertiary amine
Azetidine
Carboxamide group
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Hemithioaminal
Thioether
Hydrochloride
Organopnictogen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxygen compound
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	1.68 g/L	ALOGPS
logP	0.07	ALOGPS
logP	-3.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	8.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	172.92 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.74 m³·mol⁻¹	ChemAxon
Polarizability	51.87 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	splash10-03di-0000090000-da4b4e4e99438c3826fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000090000-da4b4e4e99438c3826fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000090000-da4b4e4e99438c3826fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-babfca7b827b0cc7b10a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000090000-babfca7b827b0cc7b10a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0000090000-babfca7b827b0cc7b10a	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

DBSALT000796

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

20848883

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

Cefotiam hydrochloride (CHEM018380)

Structure for CHEM018380: Cefotiam hydrochloride