ContaminantDB: Ethambutol dihydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:06:09 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018257

Identification

Common Name

Ethambutol dihydrochloride

Class

Small Molecule

Description

The dihydrchloride salt of ethambutol. A bacteriostatic antimycobacterial drug, it is effective against Mycobacterium tuberculosis and some other mycobacteria. It is used in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol dihydrochloride is used alone.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-(S,S)-Ethambutol dihydrochloride	ChEBI
(+)-2,2'-(Ethylenediimino)-di-1-butanol dihydrochloride	ChEBI
(+)-2,2'-(Ethylenediimino)di-1-butanol dihydrochloride	ChEBI
(+)-Ethambutol dihydrochloride	ChEBI
(+)-N,N'-bis(1-(hydroxymethyl)propyl)ethylenediamine dihydrochloride	ChEBI
(2S,2'e)-2,2'-(Ethane-1,2-diyldiimino)dibutan-1-ol dihydrochloride	ChEBI
Ethambutol HCL	ChEBI
Ethambutol hydrochloride	ChEBI
Myambutol	Kegg
Etambutol llorente	MeSH
Etibi	MeSH
Genopharm brand OF ethambutol hydrochloride	MeSH
Hydrochloride, ethambutol	MeSH
ICN brand OF ethambutol hydrochloride	MeSH
Lederle brand OF ethambutol hydrochloride	MeSH
Dexambutol	MeSH
EMB fatol	MeSH
EMB hefa	MeSH
EMB-fatol	MeSH
EMB-hefa	MeSH
Ethambutol	MeSH
Riemser brand OF ethambutol hydrochloride	MeSH
SERB brand OF ethambutol hydrochloride	MeSH
Wernigerode brand OF ethambutol hydrochloride	MeSH
AHP brand OF ethambutol hydrochloride	MeSH
Elan brand OF ethambutol hydrochloride	MeSH
Fatol brand OF ethambutol hydrochloride	MeSH
Llorente, etambutol	MeSH
Miambutol	MeSH
Sanavita brand OF ethambutol hydrochloride	MeSH
Wyeth brand OF ethambutol hydrochloride	MeSH
Llorente brand OF ethambutol hydrochloride	MeSH

Chemical Formula

C₁₀H₂₆Cl₂N₂O₂

Average Molecular Mass

277.232 g/mol

Monoisotopic Mass

276.137 g/mol

CAS Registry Number

1070-11-7

IUPAC Name

(2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol dihydrochloride

Traditional Name

ethambutol dihydrochloride

SMILES

Cl.Cl.[H][C@](CC)(CO)NCCN[C@@]([H])(CC)CO

InChI Identifier

InChI=1S/C10H24N2O2.2ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;;/h9-14H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1

InChI Key

AUAHHJJRFHRVPV-BZDVOYDHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

1,2-aminoalcohol
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Hydrochloride
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

hydrochloride (CHEBI:4878 )

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	7.58 g/L	ALOGPS
logP	-0.12	ALOGPS
logP	-0.059	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	14.82	ChemAxon
pKa (Strongest Basic)	9.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	64.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	57.89 m³·mol⁻¹	ChemAxon
Polarizability	24.43 Å³	ChemAxon
Number of Rings	0	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-7f3fdf4a38025f54fef3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-7f3fdf4a38025f54fef3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0090000000-7f3fdf4a38025f54fef3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-f2b32345953f4cd1560d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-f2b32345953f4cd1560d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0090000000-f2b32345953f4cd1560d	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

DBSALT000446

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

4878

PubChem Compound ID

14051

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

Ethambutol dihydrochloride (CHEM018257)

Structure for CHEM018257: Ethambutol dihydrochloride