Canonical Smiles	CCC1=CC2=C(C=C1)NC=C(C2=O)C(=O)OCC
IUPAC Name	ethyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
InChIKey	ZFOFJXFVCJQXBL-UHFFFAOYSA-N
INCHI	1S/C14H15NO3/c1-3-9-5-6-12-10(7-9)13(16)11(8-15-12)14(17)18-4-2/h5-8H,3-4H2,1-2H3,(H,15,16)
Isomeric SMILES	CCC1=CC2=C(C=C1)NC=C(C2=O)C(=O)OCC
Molecular Weight	245.27
Reaxy-Rn	10552612
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10552612&ln=

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📋 Safety Data Sheet (SDS)

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Quinolines and derivatives
    - Subclass Quinolones and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives
Subclass	Quinolones and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Hydroquinolones
Alternative Parents	Hydroquinolines Pyridinecarboxylic acids Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC2A1 Tchem Glucose transporter (14755 Activities)

Discover Target: SLC2A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Molecular Weight	245.270 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	245.105 Da
Monoisotopic Mass	245.105 Da
Topological Polar Surface Area	55.400 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	375.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

6-Ethyl-4-hydroxyquinoline-3-carboxylic acid ethyl ester , CAS No.85418-73-1

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Advanced Data

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