EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8RKF684UT3
EPA CompTox	DTXSID90201524

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8RKF684UT3

EPA CompTox

DTXSID90201524


InChI Key	IYRYQBAAHMBIFT-UHFFFAOYSA-N
Smiles	OC(=O)c1c2ccccc2nc2ccccc12
InChI	InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)

InChI Key

IYRYQBAAHMBIFT-UHFFFAOYSA-N

Smiles

OC(=O)c1c2ccccc2nc2ccccc12

InChI

InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)

Property Name	Value
Molecular Formula	C14H9N1O2
Molecular Weight	223.06
AlogP	3.09
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	50.19
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H9N1O2

Molecular Weight

223.06

AlogP

3.09

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

50.19

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	5336-90-3
NORMAN SUSDAT
FDA SRS	8RKF684UT3
PubChem	94721
ChemSpider	85469.0

Resources

Reference

CAS NUMBER

5336-90-3

NORMAN SUSDAT

FDA SRS

8RKF684UT3

PubChem

94721

ChemSpider

85469.0

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

9-ACRIDINECARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References