ContaminantDB: Diethylcarbamazine

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:22:26 UTC

Update Date

2016-11-09 01:17:26 UTC

Accession Number

CHEM022165

Identification

Common Name

Diethylcarbamazine

Class

Small Molecule

Description

An anthelmintic used primarily as the citrate in the treatment of filariasis, particularly infestations with Wucheria bancrofti or Loa loa.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N,N-Diethyl-4-methyl-1-piperazinecarboxamide	Kegg
Camin	Kegg
Carbamazine	HMDB
Carbilazine	HMDB
Diethyl carbamazine	HMDB
Ditrazine base	HMDB
Ethodryl	HMDB
Diethylcarbamazine L-tartrate (1:1)	HMDB
Diethylcarbamazine phosphate (1:1)	HMDB
Maleate, diethylcarbamazine	HMDB
Monohydrochloride, diethylcarbamazine	HMDB
Citrate, diethylcarbamazine	HMDB
Diethylcarbamazine citrate (1:1)	HMDB
Diethylcarbamazine maleate	HMDB
Diethylcarbamazine citrate (1:2)	HMDB
Hetrazan	HMDB
Loxuran	HMDB
Notezine	HMDB
Aventis brand OF diethylcarbamazine citrate	HMDB
Diethylcarbamazine citrate	HMDB
Diethylcarbamazine monohydrochloride	HMDB
N,N-Diethyl-4-methylpiperazine-1-carboxamide	HMDB

Chemical Formula

C₁₀H₂₁N₃O

Average Molecular Mass

199.293 g/mol

Monoisotopic Mass

199.168 g/mol

CAS Registry Number

90-89-1

IUPAC Name

N,N-diethyl-4-methylpiperazine-1-carboxamide

Traditional Name

diethylcarbamazine

SMILES

CCN(CC)C(=O)N1CCN(C)CC1

InChI Identifier

InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3

InChI Key

RCKMWOKWVGPNJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as piperazine carboxamides. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Piperazine carboxamides

Alternative Parents

Substituents

Piperazine-1-carboxamide
N-alkylpiperazine
N-methylpiperazine
Carbonic acid derivative
Tertiary amine
Tertiary aliphatic amine
Urea
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

N-methylpiperazine (CHEBI:4527 )
N-carbamoylpiperazine (CHEBI:4527 )

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	236 g/L	ALOGPS
logP	0.9	ALOGPS
logP	0.092	ChemAxon
logS	0.07	ALOGPS
pKa (Strongest Basic)	6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.79 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	58.28 m³·mol⁻¹	ChemAxon
Polarizability	22.89 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fs-9300000000-f87d8f7a7093cd53de37	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	splash10-0udi-0390000000-fb2f511bb10a59cf55d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-3930000000-b94c57e64ca4303b107d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9100000000-94a0429a897ad38f732d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-2f217777d3060fd33f49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006t-6900000000-6ac8fbc88d985011c6a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006w-9300000000-8e1c6ac7b78a1bcf9679	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0790000000-8fb62c7b0195ab78893d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2920000000-ec7fafc5005fd9466879	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-9100000000-5156d0e0bfd809a9cf93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-77e51c3f47e62acab579	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9400000000-bd14aea3d467b0210f5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9100000000-3f99905370a9ac969445	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

DB00711

HMDB ID

HMDB0014849

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Diethylcarbamazine (CHEM022165)

Structure for CHEM022165: Diethylcarbamazine