ContaminantDB: Mebanazine

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:42:52 UTC

Update Date

2016-11-09 01:16:07 UTC

Accession Number

CHEM020028

Identification

Common Name

Mebanazine

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Mebanazine sulfate	Generator
Mebanazine sulfuric acid	Generator
Mebanazine sulphuric acid	Generator
Mebanazine monooxalate, (S)-isomer	MeSH
(alpha-Methylbenzyl)hydrazine	MeSH
Actomol	MeSH
Mebanazine, (S)-isomer	MeSH
Mebanazine, (R)-isomer	MeSH
Mebanazine	MeSH
Mebanazine monohydrochloride, (R)-isomer	MeSH
Mebanazine oxalate	MeSH
Mebanazine monosulfate	MeSH
Mebanazine monooxalate	MeSH
Mebanazine oxalate, (+-)-isomer	MeSH
Mebanazine, (+-)-isomer	MeSH
(1-Phenylethyl)hydrazine
sulfate
sulphate
sulphuric acid

Chemical Formula

C₈H₁₄N₂O₄S

Average Molecular Mass

234.270 g/mol

Monoisotopic Mass

234.067 g/mol

CAS Registry Number

3979-76-8

IUPAC Name

(1-phenylethyl)hydrazine; sulfuric acid

Traditional Name

mebanazine; sulfuric acid

SMILES

OS(O)(=O)=O.CC(NN)C1=CC=CC=C1

InChI Identifier

InChI=1S/C8H12N2.H2O4S/c1-7(10-9)8-5-3-2-4-6-8;1-5(2,3)4/h2-7,10H,9H2,1H3;(H2,1,2,3,4)

InChI Key

XTODHAAOYCGVIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	10.6 g/L	ALOGPS
logP	1.24	ALOGPS
logP	1.33	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Basic)	5.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	38.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	53.93 m³·mol⁻¹	ChemAxon
Polarizability	15.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-ce2749a1c7b5a7017415	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-ce2749a1c7b5a7017415	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0090000000-ce2749a1c7b5a7017415	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-731bf68be844beca6653	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-731bf68be844beca6653	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0090000000-731bf68be844beca6653	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

19879

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

Mebanazine (CHEM020028)

Structure for CHEM020028: Mebanazine