ContaminantDB: Mephobarbital

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:43:07 UTC

Update Date

2016-11-09 01:15:28 UTC

Accession Number

CHEM016767

Identification

Common Name

Mephobarbital

Class

Small Molecule

Description

A barbiturate that is metabolized to phenobarbital. It has been used for similar purposes, especially in epilepsy, but there is no evidence Methylphenobarbital offers any advantage over phenobarbital.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methylphenobarbital	ChEBI
5-Ethyl-1-methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione	ChEBI
5-Ethyl-1-methyl-5-phenyl-pyrimidine-2,4,6-trione	ChEBI
5-Ethyl-1-methyl-5-phenylbarbituric acid	ChEBI
Mebaral	ChEBI
Mephobarbitone	ChEBI
Methylphenobarbitalum	ChEBI
Metilfenobarbital	ChEBI
N-Methylphenobarbital	ChEBI
5-Ethyl-1-methyl-5-phenylbarbitate	Generator
5-Ethyl-1-methyl-5-phenylbarbitic acid	Generator
Mephobarbital	HMDB
Methyl phenobarbitone	HMDB
Methylphenobarbitonum	HMDB
Methylphenolbarbital	HMDB
Methylphenylbarbituric acid	HMDB
Metilfenobarbitale	HMDB
N-Ethylmethylphenylbarbituric acid	HMDB
N-Methylethylphenylbarbituric acid	HMDB
N-Methylphenolbarbitol	HMDB
Methylphenobarbitone	HMDB
Sanofi synthelabo brand OF mephobarbital	HMDB
Prominal	HMDB
Sanofi brand OF mephobarbital	HMDB
Methylphenobarbital	ChEBI

Chemical Formula

C₁₃H₁₄N₂O₃

Average Molecular Mass

246.262 g/mol

Monoisotopic Mass

246.100 g/mol

CAS Registry Number

115-38-8

IUPAC Name

5-ethyl-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione

Traditional Name

methylphenobarbital

SMILES

CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)

InChI Key

ALARQZQTBTVLJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Barbituric acid derivatives

Alternative Parents

Substituents

Barbiturate
Ureide
N-acyl urea
Monocyclic benzene moiety
1,3-diazinane
Benzenoid
Dicarboximide
Urea
Carbonic acid derivative
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

barbiturates (CHEBI:6758 )

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	0.71 g/L	ALOGPS
logP	1.95	ALOGPS
logP	1.63	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.64 m³·mol⁻¹	ChemAxon
Polarizability	24.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-7890000000-2901bd43c9c369accc5e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-7890000000-2901bd43c9c369accc5e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1960000000-03c5912fae96e516bc08	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-5efc4c40b94c015f15d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00os-0930000000-00256f4ed6f9589accfb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-8900000000-852f79784f92a016b588	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-4190000000-7afe5dafc1ac46950ae9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-5900000000-adbe9ddcf8d5310392d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-e18ddad976005362cdce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-c3b5328faa9ccd492274	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1940000000-83b4742c95ac40de815f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9700000000-70a6a2b92d607f53d798	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-bd60669c03ea828062a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9320000000-d8726243263b97488adb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-fb4279919738a6bc3b7c	Spectrum