ContaminantDB: Ethambutol

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

Record Information

Version

1.0

Creation Date

2016-05-25 03:28:10 UTC

Update Date

2016-10-28 10:04:08 UTC

Accession Number

CHEM021374

Identification

Common Name

Ethambutol

Class

Small Molecule

Description

An ethylenediamine derivative that is ethane-1,2-diamine in which one hydrogen attached to each of the nitrogens is sutstituted by a 1-hydroxybutan-2-yl group (S,S-configuration). It is a bacteriostatic antimycobacterial drug, effective against Mycobacterium tuberculosis and some other mycobacteria. It is used (as the dihydrochloride salt) in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol is used alone.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
Suspected Compounds - Waste Water
Suspected Compounds – Schymanski Project

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-2,2'-(Ethylenediimino)di-1-butanol	ChEBI
(+)-Ethambutol	ChEBI
(+)-N,N'-bis(1-(hydroxymethyl)propyl)ethylenediamine	ChEBI
(+)-S,S-Ethambutol	ChEBI
(2S,7S)-2,7-Diethyl-3,6-diazaoctane-1,8-diol	ChEBI
(S,S)-Ethambutol	ChEBI
EMB	ChEBI
Etambutol	ChEBI
Ethambutolum	ChEBI
S,S-Ethambutol	ChEBI
Servambutol	Kegg
Aethambutolum	HMDB
D-Ethambutol	HMDB
Etambutolo	HMDB
Ethambutol, racemic mixture	HMDB
Fatol brand OF ethambutol hydrochloride	HMDB
Sanavita brand OF ethambutol hydrochloride	HMDB
Wyeth brand OF ethambutol hydrochloride	HMDB
AHP brand OF ethambutol hydrochloride	HMDB
Hydrochloride, ethambutol	HMDB
ICN brand OF ethambutol hydrochloride	HMDB
Lederle brand OF ethambutol hydrochloride	HMDB
Miambutol	HMDB
EMB hefa	HMDB
EMB-fatol	HMDB
EMB-hefa	HMDB
Etambutol llorente	HMDB
Etibi	HMDB
Genopharm brand OF ethambutol hydrochloride	HMDB
Llorente brand OF ethambutol hydrochloride	HMDB
Myambutol	HMDB
Riemser brand OF ethambutol hydrochloride	HMDB
Dexambutol	HMDB
EMB fatol	HMDB
Elan brand OF ethambutol hydrochloride	HMDB
Ethambutol hydrochloride	HMDB
Llorente, etambutol	HMDB
SERB brand OF ethambutol hydrochloride	HMDB
Wernigerode brand OF ethambutol hydrochloride	HMDB

Chemical Formula

C₁₀H₂₄N₂O₂

Average Molecular Mass

204.310 g/mol

Monoisotopic Mass

204.184 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

ethambutol

SMILES

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

InChI Identifier

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

InChI Key

AEUTYOVWOVBAKS-UWVGGRQHSA-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
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ethanolamines (CHEBI:4877 )
ethylenediamine derivative (CHEBI:4877 )

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	24.47 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ul0-5900000000-89e4dd363b62972788dd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9835000000-a128bc7a900264abaa54	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0900000000-1c5922845499f5b38b9c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4i-0090000000-d6867efe25d3bd98a3d6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0900000000-c5e5bdae927a908239cb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0900000000-c5e5bdae927a908239cb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0900000000-3fd99ca7b30bbde49d3a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4i-0090000000-f3bae435be629eb01dfb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0aor-0890000000-ccfd6d7643c035e85154	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0900000000-1c5922845499f5b38b9c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0900000000-c5e5bdae927a908239cb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0900000000-f11341611c9cfa579095	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-014i-4900000000-3b54453f7861fac2d856	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1920000000-9e3493ee255f54f383d7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-0b03d6426c85fa730fc6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 70V, Positive	splash10-014i-3900000000-d4311c76cc80b7e3d396	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-014i-2900000000-377cd86c5dd9f4a8e1a2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-014i-4900000000-81bbfa4fd47c6e268bb3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4i-9000000000-47e43dcfde5f0401e6e0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-9300000000-d220d9d540fda89a590f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-014i-5900000000-4f50a6985e4bd0f003c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-1970000000-ce1c06e6eb8996487768	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-6910000000-def39cb7a4a0a270d07c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0603-9300000000-19c8f4c824cb5cc892db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1390000000-8dcf9353517b3cd58746	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uki-3940000000-3f54617420cf5327e70a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ar-9800000000-dd533e6e939cf8386b06	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum