ContaminantDB: Tolamolol

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:35:27 UTC

Update Date

2016-11-09 01:15:53 UTC

Accession Number

CHEM018850

Identification

Common Name

Tolamolol

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Tolamolol sulfate, (+-)-isomer	MeSH
Tolamolol, (+-)-isomer	MeSH
4-(2-(2-Hydroxy-3-O-tolyloxypropylamino)ethoxy)benzamide	MeSH
Tolamolol monohydrochloride, (+-)-isomer	MeSH
Totamidol	MeSH
Tolamolol, (R)-isomer	MeSH
Tolamolol, (S)-isomer	MeSH
Tolamolol	MeSH

Chemical Formula

C₁₉H₂₄N₂O₄

Average Molecular Mass

344.411 g/mol

Monoisotopic Mass

344.174 g/mol

CAS Registry Number

38103-61-6

IUPAC Name

4-(2-{[2-hydroxy-3-(2-methylphenoxy)propyl]amino}ethoxy)benzamide

Traditional Name

tolamolol

SMILES

CC1=CC=CC=C1OCC(O)CNCCOC1=CC=C(C=C1)C(N)=O

InChI Identifier

InChI=1S/C19H24N2O4/c1-14-4-2-3-5-18(14)25-13-16(22)12-21-10-11-24-17-8-6-15(7-9-17)19(20)23/h2-9,16,21-22H,10-13H2,1H3,(H2,20,23)

InChI Key

SKQDKFOTIPJUSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Toluene
1,2-aminoalcohol
Amino acid or derivatives
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Ether
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Alcohol
Amine
Organonitrogen compound
Organooxygen 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	0.012 g/L	ALOGPS
logP	1.4	ALOGPS
logP	1.83	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.98	ChemAxon
pKa (Strongest Basic)	8.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	93.81 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	95.88 m³·mol⁻¹	ChemAxon
Polarizability	37.55 Å³	ChemAxon
Number of Rings	2	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	splash10-002b-0419000000-dcae5c9caf48184df7f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-0945000000-db60d88dcf9df67a13cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-5900000000-0ab83a9e6909d9e75c87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-0907000000-73ad50c4b08d1d672cbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-aaa12dbc74e21048c4fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9800000000-2e1d1e20c57a1a8c0c8a	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

37910

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

Tolamolol (CHEM018850)

Structure for CHEM018850: Tolamolol