ContaminantDB: Tinidazole

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:47:22 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016911

Identification

Common Name

Tinidazole

Class

Small Molecule

Description

1H-imidazole substituted at C-1 by a (2-ethylsulfonyl)ethyl group, at C-2 by a methyl group and at C-5 by a nitro group. It is used as an antiprotozoal, antibacterial agent.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Timidazole	ChEBI
Haisigyn	Kegg
Tindamax	Kegg
Pierre fabre brand OF tinidazole	HMDB
Simplotan	HMDB
Teofarma brand OF tinidazole	HMDB
Farmasierra brand OF tinidazole	HMDB
Fasigyne	HMDB
Pfizer brand OF tinidazole	HMDB
Bioshik	HMDB
Fasigin	HMDB
Fasygin	HMDB
Tricolam	HMDB
Fasigyn	HMDB

Chemical Formula

C₈H₁₃N₃O₄S

Average Molecular Mass

247.272 g/mol

Monoisotopic Mass

247.063 g/mol

CAS Registry Number

19387-91-8

IUPAC Name

1-[2-(ethanesulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole

Traditional Name

tinidazole

SMILES

CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O

InChI Identifier

InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3

InChI Key

HJLSLZFTEKNLFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Nitroimidazoles

Alternative Parents

Substituents

1,2,5-trisubstituted-imidazole
Nitroaromatic compound
Nitroimidazole
Trisubstituted imidazole
N-substituted imidazole
Sulfone
Heteroaromatic compound
Sulfonyl
C-nitro compound
Organic nitro compound
Organic oxoazanium
Azacycle
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazoles (CHEBI:63627 )

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	3.03 g/L	ALOGPS
logP	-0.41	ALOGPS
logP	-0.58	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.78 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.66 m³·mol⁻¹	ChemAxon
Polarizability	23.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-9810000000-354c2d3adb67449ebc17	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-004i-4910000000-8c46b903514b344ac47c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0002-0290000000-6e567c97c2cf4ca3fd01	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0002-0390000000-28e470db2eb20392a17a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-4910000000-8c46b903514b344ac47c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00fs-3940000000-b4498df58e0ce5275d60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-49cf52076ccfb3b25895	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-0090000000-da3fd95a7532428a5726	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056v-9230000000-93e746c9cb99b3a385b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-43812f7131b453b9807f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9380000000-f2bc3f5e5a79df21ed11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ftg-9210000000-7de9903c49d10753fac8	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum