EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C69YF4B94W
EPA CompTox	DTXSID10277822

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C69YF4B94W

EPA CompTox

DTXSID10277822


InChI Key	YBEOYBKKSWUSBR-UHFFFAOYSA-N
Smiles	CCOC(=O)c1c[nH]c2ccccc2c1=O
InChI	InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-13-10-6-4-3-5-8(10)11(9)14/h3-7H,2H2,1H3,(H,13,14)

InChI Key

YBEOYBKKSWUSBR-UHFFFAOYSA-N

Smiles

CCOC(=O)c1c[nH]c2ccccc2c1=O

InChI

InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-13-10-6-4-3-5-8(10)11(9)14/h3-7H,2H2,1H3,(H,13,14)

Property Name	Value
Molecular Formula	C12H11N1O3
Molecular Weight	217.07
AlogP	1.7
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	59.16
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H11N1O3

Molecular Weight

217.07

AlogP

1.7

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

59.16

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	52980-28-6
NORMAN SUSDAT
FDA SRS	C69YF4B94W
PubChem	220876
ChemSpider	191596.0

Resources

Reference

CAS NUMBER

52980-28-6

NORMAN SUSDAT

FDA SRS

C69YF4B94W

PubChem

220876

ChemSpider

191596.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ETHYL 4-HYDROXYQUINOLINE-3-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References