ContaminantDB: Doranidazole

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:43:31 UTC

Update Date

2016-11-09 01:16:07 UTC

Accession Number

CHEM020037

Identification

Common Name

Doranidazole

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(2RSS,3Sr)-3-((2-Nitroimidazol-1-yl)methoxy)butane-1,2,4-triol	MeSH
Doranidazole	MeSH

Chemical Formula

C₈H₁₃N₃O₆

Average Molecular Mass

247.207 g/mol

Monoisotopic Mass

247.080 g/mol

CAS Registry Number

149838-23-3

IUPAC Name

(2R,3S)-3-[(2-nitro-1H-imidazol-1-yl)methoxy]butane-1,2,4-triol

Traditional Name

(2R,3S)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol

SMILES

[H][C@@](O)(CO)[C@]([H])(CO)OCN1C=CN=C1N(=O)=O

InChI Identifier

InChI=1S/C8H13N3O6/c12-3-6(14)7(4-13)17-5-10-2-1-9-8(10)11(15)16/h1-2,6-7,12-14H,3-5H2/t6-,7+/m1/s1

InChI Key

FIITXXIVUIXYMI-RQJHMYQMSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.

Kingdom

Organic compounds

Super Class

Organic 1,3-dipolar compounds

Class

Allyl-type 1,3-dipolar organic compounds

Sub Class

Organic nitro compounds

Direct Parent

Nitroaromatic compounds

Alternative Parents

Substituents

Nitroaromatic compound
N-substituted imidazole
Sugar alcohol
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organic oxoazanium
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	15.5 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1.2	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.56 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	54.78 m³·mol⁻¹	ChemAxon
Polarizability	22.47 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0190000000-ec1c91ed7025df0d0a42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-2190000000-4c60d755ca24dabc49a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kp-9320000000-313911526b88474dd11f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-5290000000-6fdc1aee039b97146e45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-9740000000-6a3fb8c75147bcfdee5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ff0-9200000000-4b413480a0e5d3387ea9	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

164486

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

Doranidazole (CHEM020037)

Structure for CHEM020037: Doranidazole