EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D98JB7TM7H
EPA CompTox	DTXSID90215101

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D98JB7TM7H

EPA CompTox

DTXSID90215101


InChI Key	DJXNJVFEFSWHLY-UHFFFAOYSA-N
Smiles	OC(=O)c1cnc2ccccc2c1
InChI	InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)

InChI Key

DJXNJVFEFSWHLY-UHFFFAOYSA-N

Smiles

OC(=O)c1cnc2ccccc2c1

InChI

InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)

Property Name	Value
Molecular Formula	C10H7N1O2
Molecular Weight	173.05
AlogP	1.93
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	50.19
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H7N1O2

Molecular Weight

173.05

AlogP

1.93

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

50.19

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	6480-68-8
NORMAN SUSDAT
FDA SRS	D98JB7TM7H
PubChem	80971
ChemSpider	73057.0

Resources

Reference

CAS NUMBER

6480-68-8

NORMAN SUSDAT

FDA SRS

D98JB7TM7H

PubChem

80971

ChemSpider

73057.0

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

QUINOLINE-3-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References