ContaminantDB: O-Demethylmetoprolol

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:20:00 UTC

Update Date

2016-11-09 01:23:00 UTC

Accession Number

CHEM043839

Identification

Common Name

O-Demethylmetoprolol

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
H105-22, (+-)-Isomer	MeSH

Chemical Formula

C₁₄H₂₃NO₃

Average Molecular Mass

253.342 g/mol

Monoisotopic Mass

253.168 g/mol

CAS Registry Number

62572-94-5

IUPAC Name

1-[4-(2-hydroxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol

Traditional Name

1-[4-(2-hydroxyethyl)phenoxy]-3-(isopropylamino)propan-2-ol

SMILES

CC(C)NCC(O)COC1=CC=C(CCO)C=C1

InChI Identifier

InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3

InChI Key

CUKXSBOAIJILRY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Tyrosols and derivatives

Direct Parent

Tyrosols and derivatives

Alternative Parents

Substituents

Tyrosol derivative
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Secondary alcohol
1,2-aminoalcohol
Secondary amine
Ether
Secondary aliphatic amine
Organopnictogen compound
Primary alcohol
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
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	0.67 g/L	ALOGPS
logP	1.17	ALOGPS
logP	1.12	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	61.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	71.95 m³·mol⁻¹	ChemAxon
Polarizability	29.52 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-7920000000-23117fa3f9d70cb65e85	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-05fr-6900000000-2efb4c0d326d4a9cb5ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0pbd-9600000000-bf796a9e34f6eb2f304d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0kor-5910000000-eada6a8fc07fc23d1ce7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 180V, Positive	splash10-0fr2-9200000000-eba2d01aefc2791ffb79	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-05fu-8900000000-128ebe6a353f776313bd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0kor-5910000000-0029fbf3ef0abbfbc13f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-05fr-6900000000-cd0714383b55b9e5834d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0kor-5910000000-9e35acc99b49ad465b3a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-1290000000-8205e802d3a4ceb4266d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0udi-0090000000-9bc726d13128176915b3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-05fu-9800000000-0de5050ddc9d36354a72	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-05fu-9800000000-893993b5f6a69dfd9dfe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0kfy-9500000000-cf22b3e1c106d1650240	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Positive	splash10-00kb-9200000000-e546dab265be6a79140a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-052e-9300000000-f92869c6237df88096a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0390000000-1ee1832fbe3322c8cf58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-6940000000-d44eeb1769882df1d65d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9500000000-2b7b6b0dfcca9f6d1795	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1490000000-8307200337a9b7694cc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0910000000-38ee79fe6a9281d47295	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-2900000000-986892a9160efac046ec	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

HMDB0255850

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

142425

ChEBI ID

Not Available

PubChem Compound ID

162181

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

O-Demethylmetoprolol (CHEM043839)

Structure for CHEM043839: O-Demethylmetoprolol