EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CR8FR2Q8R8
EPA CompTox	DTXSID80171606

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CR8FR2Q8R8

EPA CompTox

DTXSID80171606


InChI Key	ISLQOPMMYRNQEI-UHFFFAOYSA-N
Smiles	CCn1cc(C(=O)O)c(=O)c2c1cc(O)c(OC)c2
InChI	InChI=1S/C13H13NO5/c1-3-14-6-8(13(17)18)12(16)7-4-11(19-2)10(15)5-9(7)14/h4-6,15H,3H2,1-2H3,(H,17,18)

InChI Key

ISLQOPMMYRNQEI-UHFFFAOYSA-N

Smiles

CCn1cc(C(=O)O)c(=O)c2c1cc(O)c(OC)c2

InChI

InChI=1S/C13H13NO5/c1-3-14-6-8(13(17)18)12(16)7-4-11(19-2)10(15)5-9(7)14/h4-6,15H,3H2,1-2H3,(H,17,18)

Property Name	Value
Molecular Formula	C13H13N1O5
Molecular Weight	263.08
AlogP	1.43
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	88.76
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H13N1O5

Molecular Weight

263.08

AlogP

1.43

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

88.76

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	18465-38-8
NORMAN SUSDAT
FDA SRS	CR8FR2Q8R8
PubChem	5483939
ChemSpider	4588335.0

Resources

Reference

CAS NUMBER

18465-38-8

NORMAN SUSDAT

FDA SRS

CR8FR2Q8R8

PubChem

5483939

ChemSpider

4588335.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

1-ETHYL-1,4-DIHYDRO-7-HYDROXY-6-METHOXY-4-OXOQUINOLINE-3-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References