EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5065728

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5065728


InChI Key	VZKWWMFVWHSLHK-UHFFFAOYSA-N
Smiles	CCOC(=O)c1c[nH]c2c(cc3OCOc3c2)c1=O
InChI	InChI=1S/C13H11NO5/c1-2-17-13(16)8-5-14-9-4-11-10(18-6-19-11)3-7(9)12(8)15/h3-5H,2,6H2,1H3,(H,14,15)

InChI Key

VZKWWMFVWHSLHK-UHFFFAOYSA-N

Smiles

CCOC(=O)c1c[nH]c2c(cc3OCOc3c2)c1=O

InChI

InChI=1S/C13H11NO5/c1-2-17-13(16)8-5-14-9-4-11-10(18-6-19-11)3-7(9)12(8)15/h3-5H,2,6H2,1H3,(H,14,15)

Property Name	Value
Molecular Formula	C13H11N1O5
Molecular Weight	261.06
AlogP	1.43
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	77.62
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H11N1O5

Molecular Weight

261.06

AlogP

1.43

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

77.62

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	14205-65-3
NORMAN SUSDAT
PubChem	84257
ChemSpider	76014.0

Resources

Reference

CAS NUMBER

14205-65-3

NORMAN SUSDAT

PubChem

84257

ChemSpider

76014.0

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

1,3-DIOXOLO[4,5-G]QUINOLINE-7-CARBOXYLIC ACID, 8-HYDROXY-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References