ContaminantDB: Toborinone

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:43:11 UTC

Update Date

2016-11-09 01:16:07 UTC

Accession Number

CHEM020033

Identification

Common Name

Toborinone

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
OPC-18790Toborinone	ChEMBL
6-(3-(3,4-dimethoxybenzylamino)-2-Hydroxypropoxy)-2(1H)-quinolinone	MeSH
Torborinone	MeSH
Toborinone	MeSH

Chemical Formula

C₂₁H₂₄N₂O₅

Average Molecular Mass

384.432 g/mol

Monoisotopic Mass

384.169 g/mol

CAS Registry Number

143343-83-3

IUPAC Name

6-(3-{[(3,4-dimethoxyphenyl)methyl]amino}-2-hydroxypropoxy)-1,2-dihydroquinolin-2-one

Traditional Name

6-(3-{[(3,4-dimethoxyphenyl)methyl]amino}-2-hydroxypropoxy)-1H-quinolin-2-one

SMILES

COC1=C(OC)C=C(CNCC(O)COC2=CC=C3NC(=O)C=CC3=C2)C=C1

InChI Identifier

InChI=1S/C21H24N2O5/c1-26-19-7-3-14(9-20(19)27-2)11-22-12-16(24)13-28-17-5-6-18-15(10-17)4-8-21(25)23-18/h3-10,16,22,24H,11-13H2,1-2H3,(H,23,25)

InChI Key

BYKYPZBCMBEEGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
Dihydroquinoline
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Benzylamine
Phenol ether
Phenylmethylamine
Methoxybenzene
Alkyl aryl ether
Aralkylamine
Pyridinone
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Secondary alcohol
1,2-aminoalcohol
Lactam
Secondary amine
Azacycle
Secondary aliphatic amine
Ether
Alcohol
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.026 g/L	ALOGPS
logP	1.74	ALOGPS
logP	1.85	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.95	ChemAxon
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	107.97 m³·mol⁻¹	ChemAxon
Polarizability	41.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0319000000-8f409215b9a02b5098c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-0954000000-c221370dfe6d9de4af07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0hh9-0900000000-53710c66d4a3a869fc10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-0609000000-2d93a1267f4777cc0710	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-147892aad473b60597c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-2900000000-c0f7bca21ef443b4e112	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

60790

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

Toborinone (CHEM020033)

Structure for CHEM020033: Toborinone