ContaminantDB: chromonar

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:11:34 UTC

Update Date

2016-11-09 01:22:58 UTC

Accession Number

CHEM043713

Identification

Common Name

chromonar

Class

Small Molecule

Description

Carbocromen was marketed for use in Germany as a vasodilator, however, it has been discontinued due to the risk of arrhythmia development .

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Chromonar	Kegg
Carbochromen	MeSH
Hydrochloride, chromonar	MeSH
Intensain	MeSH
Cardiocap	MeSH
Chromonar hydrochloride	MeSH
Carbocromen	MeSH
Carbocromene	MeSH
Intercordin	MeSH
Carbochromene	MeSH
Ethyl 2-({3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-2H-chromen-7-yl}oxy)acetic acid	Generator

Chemical Formula

C₂₀H₂₇NO₅

Average Molecular Mass

361.438 g/mol

Monoisotopic Mass

361.189 g/mol

CAS Registry Number

804-10-4

IUPAC Name

ethyl 2-({3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-2H-chromen-7-yl}oxy)acetate

Traditional Name

ethyl ({3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl}oxy)acetate

SMILES

CCOC(=O)COC1=CC2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2

InChI Identifier

InChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3

InChI Key

KLOIYEQEVSIOOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Phenoxyacetate
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Aralkylamine
Benzenoid
Pyran
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen 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	0.044 g/L	ALOGPS
logP	3.55	ALOGPS
logP	2.73	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	9.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	100.01 m³·mol⁻¹	ChemAxon
Polarizability	40.53 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	splash10-000i-9042000000-c7fa8c00bfde24270d64	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-2059000000-b0df610b8987e6a4d967	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0550-7295000000-f4b4016968ddafb416b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0adj-7590000000-281d07de36247f352fb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3029000000-8e22fa7272570228d056	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-4093000000-7b92c55fa90f907fb2cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9150000000-c4583292de2cf5d53484	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02dr-0096000000-7b1e84ef5caf559341b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ks-2093000000-193134f2f23aa9618bdc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000b-2490000000-5f817117f1fa8c32a35f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2095000000-dce0511fd9bb48145506	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2090000000-de5b0a79c418ba8bd21c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udm-2390000000-97e6d4d9f188cb44aff2	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

DB13279

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

Carbocromen

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

12604

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

chromonar (CHEM043713)

Structure for CHEM043713: chromonar