ContaminantDB: Etilefrine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:05:33 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018246

Identification

Common Name

Etilefrine hydrochloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Aliud brand OF etilefrine hydrochloride	MeSH
Bioflutin	MeSH
Ethyl adrianol	MeSH
Hydrochloride, etilefrine	MeSH
Phetanol	MeSH
Temmler brand OF etilefrine hydrochloride	MeSH
Efortil	MeSH
Ethylphenylephrine	MeSH
Eti-puren	MeSH
Etilefrine	MeSH
NAM brand OF etilefrine hydrochloride	MeSH
Fetanol	MeSH
Südmedica brand OF etilefrine hydrochloride	MeSH
Alpharma brand OF etilefrine hydrochloride	MeSH
Effortil	MeSH
Etilefrin al	MeSH
Etilefrine pivalate hydrochloride	MeSH
Hydrochloride, etilefrine pivalate	MeSH
Boehringer ingelheim brand OF etilefrine hydrochloride	MeSH
Etilefrin	MeSH
Pivalate hydrochloride, etilefrine	MeSH
CT Arzneimittel brand OF etilefrine hydrochloride	MeSH
Ratiopharm brand OF etilefrine hydrochloride	MeSH
Cardanat	MeSH
Eti puren	MeSH
Fher brand OF etilefrine hydrochloride	MeSH
Etil von CT	MeSH
Adrenam	MeSH
Ethyladrianol	MeSH
Ethylnorphenylephrine	MeSH
Etilefrin-ratiopharm	MeSH
Thomasin	MeSH
Adrianol, ethyl	MeSH
Apogepha brand OF etilefrine hydrochloride	MeSH
Circupon	MeSH
Etilefrin ratiopharm	MeSH
CT-Arzneimittel brand OF etilefrine hydrochloride	MeSH

Chemical Formula

C₁₀H₁₆ClNO₂

Average Molecular Mass

217.690 g/mol

Monoisotopic Mass

217.087 g/mol

CAS Registry Number

534-87-2

IUPAC Name

3-[2-(ethylamino)-1-hydroxyethyl]phenol hydrochloride

Traditional Name

thomasin hydrochloride

SMILES

Cl.CCNCC(O)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C10H15NO2.ClH/c1-2-11-7-10(13)8-4-3-5-9(12)6-8;/h3-6,10-13H,2,7H2,1H3;1H

InChI Key

KTNROWWHOBZQGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Organic salt
Organic zwitterion
Aromatic alcohol
Organic chloride salt
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Alcohol
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	13.8 g/L	ALOGPS
logP	0.01	ALOGPS
logP	0.23	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	9.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	52.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52 m³·mol⁻¹	ChemAxon
Polarizability	19.78 Å³	ChemAxon
Number of Rings	1	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	splash10-014i-0090000000-cc56767651d9fce1fafa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-cc56767651d9fce1fafa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0090000000-cc56767651d9fce1fafa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-fdd54ea525a04cd81a69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-fdd54ea525a04cd81a69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0090000000-fdd54ea525a04cd81a69	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

13668

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

Etilefrine hydrochloride (CHEM018246)

Structure for CHEM018246: Etilefrine hydrochloride