ContaminantDB: Nadolol

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:43:55 UTC

Update Date

2016-11-09 01:15:28 UTC

Accession Number

CHEM016795

Identification

Common Name

Nadolol

Class

Small Molecule

Description

Nadolol is a nonselective beta adrenal receptor blocker that is used to lower blood pressure. Nonselective beta adrenal receptor blockers may no longer be first line in the treatment of hypertension as newer generations of beta adrenal receptor blockers have higher selectivity and offer better rates of adverse effects. Nadolol was granted FDA approval on 10 December 1979.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Corgard	Kegg
Solgol	HMDB

Chemical Formula

C₁₇H₂₇NO₄

Average Molecular Mass

309.401 g/mol

Monoisotopic Mass

309.194 g/mol

CAS Registry Number

42200-33-9

IUPAC Name

(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol

Traditional Name

nadolol

SMILES

CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2

InChI Identifier

InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1

InChI Key

VWPOSFSPZNDTMJ-UCWKZMIHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Alkyl aryl ether
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Ether
Secondary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.25 g/L	ALOGPS
logP	1.23	ALOGPS
logP	0.87	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	81.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	85.53 m³·mol⁻¹	ChemAxon
Polarizability	34.63 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0lyo-4490000000-f1ce44aef531d74d12ee	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-03k9-9153380000-2521536c2b1d3ead6115	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-qTof , Positive	splash10-0k92-2920000000-2a6eb574de4bc8d52292	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-0019000000-fdb4087c676d8d8d4a8e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-0092000000-e09452da687c6073a284	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0uk9-4690000000-81baaf08e07647128956	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0kmi-4930000000-adbaba8c066f6c5c5558	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0aba-3900000000-3784678375e682bb5b2f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-05te-3900000000-52bc796915dc7eb2ff30	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0ik9-0379000000-d94563052914b6b9e468	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0k92-2920000000-2a6eb574de4bc8d52292	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0092000000-b473fc172ac5b42242d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0uk9-4690000000-a0bf63af13818c7aaa53	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0kmi-4930000000-9dd2e9e64e82c70bfe46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0aba-3900000000-5a12eac526fb680ed860	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0009000000-165a026a5c06abbf9c5d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-05te-3900000000-aff4be8e281f739fefb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2497000000-cb7ab3bdec4fd928a6f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-6491000000-e8d7e7ecf92155b5e141	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-022i-9700000000-776ddc0e9892504d78f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1839000000-a1c8086c3bd17d51e494	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-0900000000-42e8fea24e6bfc13bc9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fr-1900000000-ed7b5fe1e6fe690cabc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0019000000-c97bcedcc1a631d0a91a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0iki-1393000000-8b6d60cc09e1fa5c7582	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9500000000-179531439e7b92f4aef7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0309000000-bdfb17d488ca83f33346	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

DB01203

HMDB ID

HMDB0015334

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

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Nadolol (CHEM016795)

Structure for CHEM016795: Nadolol