EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZG5SS444ZF
EPA CompTox	DTXSID90188008

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZG5SS444ZF

EPA CompTox

DTXSID90188008


InChI Key	DVNWZDISVTYKOF-UHFFFAOYSA-N
Smiles	Cn1cc(C(=O)O)c(=O)c2c1ccc1c2COCO1
InChI	InChI=1S/C13H11NO5/c1-14-4-7(13(16)17)12(15)11-8-5-18-6-19-10(8)3-2-9(11)14/h2-4H,5-6H2,1H3,(H,16,17)

InChI Key

DVNWZDISVTYKOF-UHFFFAOYSA-N

Smiles

Cn1cc(C(=O)O)c(=O)c2c1ccc1c2COCO1

InChI

InChI=1S/C13H11NO5/c1-14-4-7(13(16)17)12(15)11-8-5-18-6-19-10(8)3-2-9(11)14/h2-4H,5-6H2,1H3,(H,16,17)

Property Name	Value
Molecular Formula	C13H11N1O5
Molecular Weight	261.06
AlogP	1.1
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	77.76
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H11N1O5

Molecular Weight

261.06

AlogP

1.1

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

77.76

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	34435-60-4
NORMAN SUSDAT
FDA SRS	ZG5SS444ZF
PubChem	10106704
ChemSpider	8282230.0

Resources

Reference

CAS NUMBER

34435-60-4

NORMAN SUSDAT

FDA SRS

ZG5SS444ZF

PubChem

10106704

ChemSpider

8282230.0

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

7,10-DIHYDRO-7-METHYL-10-OXO-1H-(1,3)DIOXINO(5,4-F)QUINOLINE-9-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References